(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

C35H41Cl3N4O3 — CID 24742991

IUPAC(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIInChI=1S/C35H41Cl3N4O3/c1-22-15-31(37)34(32(38)16-22)45-27-10-13-41(21-27)33-8-4-24(18-40-33)28-9-12-39-19-29(28)35(43)42(26-5-6-26)20-25-17-23(11-14-44-2)3-7-30(25)36/h3-4,7-8,15-18,26-29,39H,5-6,9-14,19-21H2,1-2H3/t27-,28+,29-/m0/s1
InChIKeyIZSGQPAFIIQCJJ-NHKHRBQYSA-N
MW672.10 g/mol
LogP7.08
Rot. Bonds11

About (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 24742991) has the molecular formula C35H41Cl3N4O3 and a molecular weight of 672.10 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
PubChem CID24742991
Molecular FormulaC35H41Cl3N4O3
Molecular Weight672.10 g/mol
Exact Mass670.22
IUPAC Name(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1
InChIInChI=1S/C35H41Cl3N4O3/c1-22-15-31(37)34(32(38)16-22)45-27-10-13-41(21-27)33-8-4-24(18-40-33)28-9-12-39-19-29(28)35(43)42(26-5-6-26)20-25-17-23(11-14-44-2)3-7-30(25)36/h3-4,7-8,15-18,26-29,39H,5-6,9-14,19-21H2,1-2H3/t27-,28+,29-/m0/s1
InChIKeyIZSGQPAFIIQCJJ-NHKHRBQYSA-N
XLogP7.08
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.10
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 24742991) is (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(N3CC[C@H](Oc4c(Cl)cc(C)cc4Cl)C3)nc2)C2CC2)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is IZSGQPAFIIQCJJ-NHKHRBQYSA-N. The full InChI is InChI=1S/C35H41Cl3N4O3/c1-22-15-31(37)34(32(38)16-22)45-27-10-13-41(21-27)33-8-4-24(18-40-33)28-9-12-39-19-29(28)35(43)42(26-5-6-26)20-25-17-23(11-14-44-2)3-7-30(25)36/h3-4,7-8,15-18,26-29,39H,5-6,9-14,19-21H2,1-2H3/t27-,28+,29-/m0/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 672.10 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 24742991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).