N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate

C80H78ClN11O10 — CID 87727897

IUPACN-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
SMILESCCCC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1Cl.CCOC(=O)c1cncc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)c1.COC(=O)c1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)cn1
InChIInChI=1S/C29H28N4O4.C28H26N4O4.C23H24ClN3O2/c1-3-37-29(36)25-14-24(17-31-18-25)27(34)32-26-15-23(7-4-19(26)2)28(35)33-12-10-22(11-13-33)21-8-5-20(16-30)6-9-21;1-18-3-6-22(15-25(18)31-26(33)23-9-10-24(30-17-23)28(35)36-2)27(34)32-13-11-21(12-14-32)20-7-4-19(16-29)5-8-20;1-2-3-22(28)26-21-14-19(8-9-20(21)24)23(29)27-12-10-18(11-13-27)17-6-4-16(15-25)5-7-17/h4-9,14-15,17-18,22H,3,10-13H2,1-2H3,(H,32,34);3-10,15,17,21H,11-14H2,1-2H3,(H,31,33);4-9,14,18H,2-3,10-13H2,1H3,(H,26,28)
InChIKeyPOMOMWKMDSWEGO-UHFFFAOYSA-N
MW1389.02 g/mol
LogP14.00
Rot. Bonds16

About N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate

N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate (PubChem CID 87727897) has the molecular formula C80H78ClN11O10 and a molecular weight of 1389.02 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
PubChem CID87727897
Molecular FormulaC80H78ClN11O10
Molecular Weight1389.02 g/mol
Exact Mass1387.56
IUPAC NameN-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate
SMILESCCCC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1Cl.CCOC(=O)c1cncc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)c1.COC(=O)c1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)cn1
InChIInChI=1S/C29H28N4O4.C28H26N4O4.C23H24ClN3O2/c1-3-37-29(36)25-14-24(17-31-18-25)27(34)32-26-15-23(7-4-19(26)2)28(35)33-12-10-22(11-13-33)21-8-5-20(16-30)6-9-21;1-18-3-6-22(15-25(18)31-26(33)23-9-10-24(30-17-23)28(35)36-2)27(34)32-13-11-21(12-14-32)20-7-4-19(16-29)5-8-20;1-2-3-22(28)26-21-14-19(8-9-20(21)24)23(29)27-12-10-18(11-13-27)17-6-4-16(15-25)5-7-17/h4-9,14-15,17-18,22H,3,10-13H2,1-2H3,(H,32,34);3-10,15,17,21H,11-14H2,1-2H3,(H,31,33);4-9,14,18H,2-3,10-13H2,1H3,(H,26,28)
InChIKeyPOMOMWKMDSWEGO-UHFFFAOYSA-N
XLogP14.00
TPSA297.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.02
LogP ≤ 514.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate (CID 87727897) is N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate is CCCC(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1Cl.CCOC(=O)c1cncc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)c1.COC(=O)c1ccc(C(=O)Nc2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)cn1.
What is the InChIKey of N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is POMOMWKMDSWEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4.C28H26N4O4.C23H24ClN3O2/c1-3-37-29(36)25-14-24(17-31-18-25)27(34)32-26-15-23(7-4-19(26)2)28(35)33-12-10-22(11-13-33)21-8-5-20(16-30)6-9-21;1-18-3-6-22(15-25(18)31-26(33)23-9-10-24(30-17-23)28(35)36-2)27(34)32-13-11-21(12-14-32)20-7-4-19(16-29)5-8-20;1-2-3-22(28)26-21-14-19(8-9-20(21)24)23(29)27-12-10-18(11-13-27)17-6-4-16(15-25)5-7-17/h4-9,14-15,17-18,22H,3,10-13H2,1-2H3,(H,32,34);3-10,15,17,21H,11-14H2,1-2H3,(H,31,33);4-9,14,18H,2-3,10-13H2,1H3,(H,26,28).
What are the key properties of N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate?
N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 1389.02 g/mol, XLogP of 14.00, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]butanamide;ethyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-3-carboxylate;methyl 5-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 87727897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).