5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide

C27H37Cl2N5O — CID 53321187

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C(C)C)C2)c(Cl)c1
InChIInChI=1S/C27H37Cl2N5O/c1-4-30-27(35)21-15-24(29)26(31-16-21)33-13-14-34(25(18-33)19(2)3)23-9-11-32(12-10-23)17-20-5-7-22(28)8-6-20/h5-8,15-16,19,23,25H,4,9-14,17-18H2,1-3H3,(H,30,35)/t25-/m1/s1
InChIKeyQQJVZFZRQQUWOC-RUZDIDTESA-N
MW518.53 g/mol
LogP4.95
Rot. Bonds7

About 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide (PubChem CID 53321187) has the molecular formula C27H37Cl2N5O and a molecular weight of 518.53 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
PubChem CID53321187
Molecular FormulaC27H37Cl2N5O
Molecular Weight518.53 g/mol
Exact Mass517.24
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C(C)C)C2)c(Cl)c1
InChIInChI=1S/C27H37Cl2N5O/c1-4-30-27(35)21-15-24(29)26(31-16-21)33-13-14-34(25(18-33)19(2)3)23-9-11-32(12-10-23)17-20-5-7-22(28)8-6-20/h5-8,15-16,19,23,25H,4,9-14,17-18H2,1-3H3,(H,30,35)/t25-/m1/s1
InChIKeyQQJVZFZRQQUWOC-RUZDIDTESA-N
XLogP4.95
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide (CID 53321187) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](C(C)C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The InChIKey is QQJVZFZRQQUWOC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H37Cl2N5O/c1-4-30-27(35)21-15-24(29)26(31-16-21)33-13-14-34(25(18-33)19(2)3)23-9-11-32(12-10-23)17-20-5-7-22(28)8-6-20/h5-8,15-16,19,23,25H,4,9-14,17-18H2,1-3H3,(H,30,35)/t25-/m1/s1.
What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-propan-2-ylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 53321187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).