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

C25H31F6N5O2 — CID 10370246

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

cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide (PubChem CID 10370246) has the molecular formula C25H31F6N5O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide
• PubChem CID: 10370246
• Molecular Formula: C25H31F6N5O2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.24
• IUPAC Name: cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-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](N2CCC(n3ccnn3)CC2)C1
• InChI: InChI=1S/C25H31F6N5O2/c1-22(2,38)23(6-3-20(14-23)35-8-4-19(5-9-35)36-10-7-33-34-36)21(37)32-15-16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h7,10-13,19-20,38H,3-6,8-9,14-15H2,1-2H3,(H,32,37)/t20-,23-/m1/s1
• InChIKey: PNZMOOXNSNAAHK-NFBKMPQASA-N
• XLogP: 4.58
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide (CID 10370246) is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide.

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

The canonical SMILES for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-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](N2CCC(n3ccnn3)CC2)C1.

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

The InChIKey is PNZMOOXNSNAAHK-NFBKMPQASA-N. The full InChI is InChI=1S/C25H31F6N5O2/c1-22(2,38)23(6-3-20(14-23)35-8-4-19(5-9-35)36-10-7-33-34-36)21(37)32-15-16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h7,10-13,19-20,38H,3-6,8-9,14-15H2,1-2H3,(H,32,37)/t20-,23-/m1/s1.

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

cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide has a molecular weight of 547.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-[4-(triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 10370246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).