cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide

C23H30F6N2O4 — CID 59734993

About cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide

cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide (PubChem CID 59734993) has the molecular formula C23H30F6N2O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
• PubChem CID: 59734993
• Molecular Formula: C23H30F6N2O4
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.21
• IUPAC Name: cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide
• SMILES: CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2O)C1
• InChI: InChI=1S/C23H30F6N2O4/c1-20(2,34)21(5-3-16(10-21)31-17-4-6-35-12-18(17)32)19(33)30-11-13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h7-9,16-18,31-32,34H,3-6,10-12H2,1-2H3,(H,30,33)/t16-,17?,18?,21-/m1/s1
• InChIKey: ZZJNSSYCAQWHRE-FRVUEHSBSA-N
• XLogP: 3.39
• TPSA: 90.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide (CID 59734993) is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide is CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2O)C1.

What is the InChIKey of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide?

The InChIKey is ZZJNSSYCAQWHRE-FRVUEHSBSA-N. The full InChI is InChI=1S/C23H30F6N2O4/c1-20(2,34)21(5-3-16(10-21)31-17-4-6-35-12-18(17)32)19(33)30-11-13-7-14(22(24,25)26)9-15(8-13)23(27,28)29/h7-9,16-18,31-32,34H,3-6,10-12H2,1-2H3,(H,30,33)/t16-,17?,18?,21-/m1/s1.

What are the key properties of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide?

cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-hydroxyoxan-4-yl)amino]-1-(2-hydroxypropan-2-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59734993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).