cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide

About cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide

cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide (PubChem CID 170579368) has the molecular formula C28H33Cl2FN2O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name	cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide
PubChem CID	170579368
Molecular Formula	C28H33Cl2FN2O2
Molecular Weight	519.49 g/mol
Exact Mass	518.19
IUPAC Name	cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide
SMILES	C[C@@H](C(=O)N[C@@H]1CC[C@H](C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1)c1ccccc1
InChI	InChI=1S/C28H33Cl2FN2O2/c1-17(18-8-4-3-5-9-18)26(34)32-20-11-10-19(16-20)27(35)33-25(28(2)14-6-7-15-28)23-22(31)13-12-21(29)24(23)30/h3-5,8-9,12-13,17,19-20,25H,6-7,10-11,14-16H2,1-2H3,(H,32,34)(H,33,35)/t17-,19+,20-,25?/m1/s1
InChIKey	MEZRUTRBEBHXIY-MRRNCRLZSA-N
XLogP	6.96
TPSA	58.20 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide (CID 170579368) is cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide is C[C@@H](C(=O)N[C@@H]1CC[C@H](C(=O)NC(c2c(F)ccc(Cl)c2Cl)C2(C)CCCC2)C1)c1ccccc1.

What is the InChIKey of cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide?

The InChIKey is MEZRUTRBEBHXIY-MRRNCRLZSA-N. The full InChI is InChI=1S/C28H33Cl2FN2O2/c1-17(18-8-4-3-5-9-18)26(34)32-20-11-10-19(16-20)27(35)33-25(28(2)14-6-7-15-28)23-22(31)13-12-21(29)24(23)30/h3-5,8-9,12-13,17,19-20,25H,6-7,10-11,14-16H2,1-2H3,(H,32,34)(H,33,35)/t17-,19+,20-,25?/m1/s1.

What are the key properties of cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide?

cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 519.49 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 170579368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).