trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide

C23H31F6N3O — CID 58654191

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 58654191) has the molecular formula C23H31F6N3O and a molecular weight of 479.51 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
• PubChem CID: 58654191
• Molecular Formula: C23H31F6N3O
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.24
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide
• SMILES: CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCNC2)C1
• InChI: InChI=1S/C23H31F6N3O/c1-14(2)21(6-5-18(11-21)32-19-4-3-7-30-13-19)20(33)31-12-15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-10,14,18-19,30,32H,3-7,11-13H2,1-2H3,(H,31,33)/t18-,19?,21+/m1/s1
• InChIKey: VPVWBHACQWGLJO-DRPMKMPGSA-N
• XLogP: 4.88
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide (CID 58654191) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCNC2)C1.

What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?

The InChIKey is VPVWBHACQWGLJO-DRPMKMPGSA-N. The full InChI is InChI=1S/C23H31F6N3O/c1-14(2)21(6-5-18(11-21)32-19-4-3-7-30-13-19)20(33)31-12-15-8-16(22(24,25)26)10-17(9-15)23(27,28)29/h8-10,14,18-19,30,32H,3-7,11-13H2,1-2H3,(H,31,33)/t18-,19?,21+/m1/s1.

What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide?

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(piperidin-3-ylamino)-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 58654191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).