N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C30H31Cl2F3N4O5 — CID 68570681

IUPACN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(OCC2CCCNC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30Cl2N4O3.C2HF3O2/c1-17(2)19-5-8-22(25(12-19)37-16-18-4-3-11-31-14-18)27(35)33-24-9-6-20(29)13-23(24)28(36)34-26-10-7-21(30)15-32-26;3-2(4,5)1(6)7/h5-10,12-13,15,17-18,31H,3-4,11,14,16H2,1-2H3,(H,33,35)(H,32,34,36);(H,6,7)
InChIKeyNEWQJKRQCMGCQW-UHFFFAOYSA-N
MW655.50 g/mol
LogP7.03
Rot. Bonds8

About N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68570681) has the molecular formula C30H31Cl2F3N4O5 and a molecular weight of 655.50 g/mol. Its IUPAC name is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID68570681
Molecular FormulaC30H31Cl2F3N4O5
Molecular Weight655.50 g/mol
Exact Mass654.16
IUPAC NameN-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(OCC2CCCNC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30Cl2N4O3.C2HF3O2/c1-17(2)19-5-8-22(25(12-19)37-16-18-4-3-11-31-14-18)27(35)33-24-9-6-20(29)13-23(24)28(36)34-26-10-7-21(30)15-32-26;3-2(4,5)1(6)7/h5-10,12-13,15,17-18,31H,3-4,11,14,16H2,1-2H3,(H,33,35)(H,32,34,36);(H,6,7)
InChIKeyNEWQJKRQCMGCQW-UHFFFAOYSA-N
XLogP7.03
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.50
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride
CID 68836303
4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 159299254
(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine
CID 28750110
4-(2-aminoethyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-piperidin-3-yloxybenzamide
CID 69351524
3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[(2-methyl-1-piperidin-4-ylpropyl)amino]benzoic acid
CID 70065170
2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide
CID 68530719
N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 68832270
2-[[4-[acetyl(methyl)amino]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide;piperidine
CID 142250788
methyl 4-chloro-2-(2-piperidin-3-ylethylsulfamoyl)benzoate
CID 119979722
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 21075332
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
methyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-4-(1-piperidin-4-ylbutylamino)benzoate
CID 57228152

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 68570681) is N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is CC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(OCC2CCCNC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NEWQJKRQCMGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O3.C2HF3O2/c1-17(2)19-5-8-22(25(12-19)37-16-18-4-3-11-31-14-18)27(35)33-24-9-6-20(29)13-23(24)28(36)34-26-10-7-21(30)15-32-26;3-2(4,5)1(6)7/h5-10,12-13,15,17-18,31H,3-4,11,14,16H2,1-2H3,(H,33,35)(H,32,34,36);(H,6,7).
What are the key properties of N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 655.50 g/mol, XLogP of 7.03, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68570681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).