(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide

C30H33BrClN3O2 — CID 72547496

IUPAC(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESCc1cc(C(NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C30H33BrClN3O2/c1-20-18-23(12-13-33-20)29(22-4-8-25(32)9-5-22)34-30(36)27-11-10-26(35-14-16-37-17-15-35)19-28(27)21-2-6-24(31)7-3-21/h2-9,12-13,18,26-29H,10-11,14-17,19H2,1H3,(H,34,36)/t26-,27-,28+,29?/m1/s1
InChIKeyUGTLPOPMRFSDFF-HFVNIMEJSA-N
MW582.97 g/mol
LogP6.30
Rot. Bonds6

About (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide

(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide (PubChem CID 72547496) has the molecular formula C30H33BrClN3O2 and a molecular weight of 582.97 g/mol. Its IUPAC name is (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
PubChem CID72547496
Molecular FormulaC30H33BrClN3O2
Molecular Weight582.97 g/mol
Exact Mass581.14
IUPAC Name(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide
SMILESCc1cc(C(NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C30H33BrClN3O2/c1-20-18-23(12-13-33-20)29(22-4-8-25(32)9-5-22)34-30(36)27-11-10-26(35-14-16-37-17-15-35)19-28(27)21-2-6-24(31)7-3-21/h2-9,12-13,18,26-29H,10-11,14-17,19H2,1H3,(H,34,36)/t26-,27-,28+,29?/m1/s1
InChIKeyUGTLPOPMRFSDFF-HFVNIMEJSA-N
XLogP6.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.97
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide (CID 72547496) is (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide is Cc1cc(C(NC(=O)[C@@H]2CC[C@@H](N3CCOCC3)C[C@H]2c2ccc(Br)cc2)c2ccc(Cl)cc2)ccn1.
What is the InChIKey of (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
The InChIKey is UGTLPOPMRFSDFF-HFVNIMEJSA-N. The full InChI is InChI=1S/C30H33BrClN3O2/c1-20-18-23(12-13-33-20)29(22-4-8-25(32)9-5-22)34-30(36)27-11-10-26(35-14-16-37-17-15-35)19-28(27)21-2-6-24(31)7-3-21/h2-9,12-13,18,26-29H,10-11,14-17,19H2,1H3,(H,34,36)/t26-,27-,28+,29?/m1/s1.
What are the key properties of (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide?
(1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide has a molecular weight of 582.97 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-(4-bromophenyl)-N-[(4-chlorophenyl)-(2-methyl-4-pyridinyl)methyl]-4-morpholin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 72547496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).