N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide

C31H35ClN2O — CID 122188727

IUPACN-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C31H35ClN2O/c1-20-3-5-22(6-4-20)17-34-18-27(13-29(34)26-7-8-28(32)21(2)9-26)30(35)33-19-31-14-23-10-24(15-31)12-25(11-23)16-31/h3-9,13,18,23-25H,10-12,14-17,19H2,1-2H3,(H,33,35)
InChIKeyYNUCTIKDGMNEIK-UHFFFAOYSA-N
MW487.09 g/mol
LogP7.42
Rot. Bonds6

About N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide

N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide (PubChem CID 122188727) has the molecular formula C31H35ClN2O and a molecular weight of 487.09 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide
PubChem CID122188727
Molecular FormulaC31H35ClN2O
Molecular Weight487.09 g/mol
Exact Mass486.24
IUPAC NameN-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2-c2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C31H35ClN2O/c1-20-3-5-22(6-4-20)17-34-18-27(13-29(34)26-7-8-28(32)21(2)9-26)30(35)33-19-31-14-23-10-24(15-31)12-25(11-23)16-31/h3-9,13,18,23-25H,10-12,14-17,19H2,1-2H3,(H,33,35)
InChIKeyYNUCTIKDGMNEIK-UHFFFAOYSA-N
XLogP7.42
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.09
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide (CID 122188727) is N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide is Cc1ccc(Cn2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)cc2-c2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is YNUCTIKDGMNEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN2O/c1-20-3-5-22(6-4-20)17-34-18-27(13-29(34)26-7-8-28(32)21(2)9-26)30(35)33-19-31-14-23-10-24(15-31)12-25(11-23)16-31/h3-9,13,18,23-25H,10-12,14-17,19H2,1-2H3,(H,33,35).
What are the key properties of N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide?
N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 487.09 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 122188727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).