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N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C30H32ClF2N5O5 — CID 166634621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)[C@@H]5CCNC[C@H]5O)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C30H32ClF2N5O5/c1-37-22(19-5-6-24(43-2)26(33)25(19)32)14-35-28(37)29(41)36-17-3-4-18(21(31)13-17)30(42)38-11-8-16(9-12-38)27(40)20-7-10-34-15-23(20)39/h3-6,13-14,16,20,23,34,39H,7-12,15H2,1-2H3,(H,36,41)/t20-,23-/m1/s1
InChIKeyFSIRRPNAPBSKLC-NFBKMPQASA-N
MW616.07 g/mol
LogP3.67
Rot. Bonds7

About N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 166634621) has the molecular formula C30H32ClF2N5O5 and a molecular weight of 616.07 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
PubChem CID166634621
Molecular FormulaC30H32ClF2N5O5
Molecular Weight616.07 g/mol
Exact Mass615.21
IUPAC NameN-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)[C@@H]5CCNC[C@H]5O)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C30H32ClF2N5O5/c1-37-22(19-5-6-24(43-2)26(33)25(19)32)14-35-28(37)29(41)36-17-3-4-18(21(31)13-17)30(42)38-11-8-16(9-12-38)27(40)20-7-10-34-15-23(20)39/h3-6,13-14,16,20,23,34,39H,7-12,15H2,1-2H3,(H,36,41)/t20-,23-/m1/s1
InChIKeyFSIRRPNAPBSKLC-NFBKMPQASA-N
XLogP3.67
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.07
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 166634621) is N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)[C@@H]5CCNC[C@H]5O)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is FSIRRPNAPBSKLC-NFBKMPQASA-N. The full InChI is InChI=1S/C30H32ClF2N5O5/c1-37-22(19-5-6-24(43-2)26(33)25(19)32)14-35-28(37)29(41)36-17-3-4-18(21(31)13-17)30(42)38-11-8-16(9-12-38)27(40)20-7-10-34-15-23(20)39/h3-6,13-14,16,20,23,34,39H,7-12,15H2,1-2H3,(H,36,41)/t20-,23-/m1/s1.
What are the key properties of N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 616.07 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(3S,4R)-3-hydroxypiperidine-4-carbonyl]piperidine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166634621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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