trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide

C24H30F6N6O2 — CID 10099006

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 10099006) has the molecular formula C24H30F6N6O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 10099006
• Molecular Formula: C24H30F6N6O2
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.23
• IUPAC Name: trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide
• SMILES: CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2n2cnnn2)C1
• InChI: InChI=1S/C24H30F6N6O2/c1-14(2)22(5-3-18(10-22)33-19-4-6-38-12-20(19)36-13-32-34-35-36)21(37)31-11-15-7-16(23(25,26)27)9-17(8-15)24(28,29)30/h7-9,13-14,18-20,33H,3-6,10-12H2,1-2H3,(H,31,37)/t18-,19?,20?,22+/m1/s1
• InChIKey: AOOIYDMRHGJFOW-LCLFBYRMSA-N
• XLogP: 4.14
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide (CID 10099006) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide.

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

The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2n2cnnn2)C1.

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

The InChIKey is AOOIYDMRHGJFOW-LCLFBYRMSA-N. The full InChI is InChI=1S/C24H30F6N6O2/c1-14(2)22(5-3-18(10-22)33-19-4-6-38-12-20(19)36-13-32-34-35-36)21(37)31-11-15-7-16(23(25,26)27)9-17(8-15)24(28,29)30/h7-9,13-14,18-20,33H,3-6,10-12H2,1-2H3,(H,31,37)/t18-,19?,20?,22+/m1/s1.

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 548.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 10099006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).