(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane

C₂₄H₃₂F₆N₆O₂ — CID 142892509

About (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane

(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane (PubChem CID 142892509) has the molecular formula C₂₄H₃₂F₆N₆O₂ and a molecular weight of 550.55 g/mol. Its IUPAC name is (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane.

Molecular Properties

• Compound Name: (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane
• PubChem CID: 142892509
• Molecular Formula: C₂₄H₃₂F₆N₆O₂
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.25
• IUPAC Name: (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane
• SMILES: CCC.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC(NC2CCOCC2n2cnnn2)C1
• InChI: InChI=1S/C21H24F6N6O2.C3H8/c22-20(23,24)14-5-12(6-15(8-14)21(25,26)27)9-28-19(34)13-1-2-16(7-13)30-17-3-4-35-10-18(17)33-11-29-31-32-33;1-3-2/h5-6,8,11,13,16-18,30H,1-4,7,9-10H2,(H,28,34);3H2,1-2H3/t13-,16?,17?,18?;/m0./s1
• InChIKey: WLZNUCIBFVQVDR-MCENYGSASA-N
• XLogP: 4.53
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane (CID 142892509) is (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane.

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

The canonical SMILES for (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane is CCC.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCC(NC2CCOCC2n2cnnn2)C1.

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

The InChIKey is WLZNUCIBFVQVDR-MCENYGSASA-N. The full InChI is InChI=1S/C21H24F6N6O2.C3H8/c22-20(23,24)14-5-12(6-15(8-14)21(25,26)27)9-28-19(34)13-1-2-16(7-13)30-17-3-4-35-10-18(17)33-11-29-31-32-33;1-3-2/h5-6,8,11,13,16-18,30H,1-4,7,9-10H2,(H,28,34);3H2,1-2H3/t13-,16?,17?,18?;/m0./s1.

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

(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane has a molecular weight of 550.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[[3-(tetrazol-1-yl)oxan-4-yl]amino]cyclopentane-1-carboxamide;propane is sourced from PubChem (CID 142892509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142892509 — identifiers, structure, computed properties (public domain)

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