cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

C32H31FN8O4 — CID 167408301

About cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167408301) has the molecular formula C32H31FN8O4 and a molecular weight of 610.65 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 167408301
• Molecular Formula: C32H31FN8O4
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.25
• IUPAC Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCC([C@H](c5ccccc5)c5nnn(CCO)n5)CC4)c3)nc2c1)[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C32H31FN8O4/c33-24-18-23(24)30(43)35-22-6-7-27-25(17-22)36-31(45-27)21-8-11-34-26(16-21)32(44)40-12-9-20(10-13-40)28(19-4-2-1-3-5-19)29-37-39-41(38-29)14-15-42/h1-8,11,16-17,20,23-24,28,42H,9-10,12-15,18H2,(H,35,43)/t23-,24+,28+/m1/s1
• InChIKey: CXNDYOLFPRVFMS-NYULUDCUSA-N
• XLogP: 3.85
• TPSA: 152.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (CID 167408301) is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCC([C@H](c5ccccc5)c5nnn(CCO)n5)CC4)c3)nc2c1)[C@@H]1C[C@@H]1F.

What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is CXNDYOLFPRVFMS-NYULUDCUSA-N. The full InChI is InChI=1S/C32H31FN8O4/c33-24-18-23(24)30(43)35-22-6-7-27-25(17-22)36-31(45-27)21-8-11-34-26(16-21)32(44)40-12-9-20(10-13-40)28(19-4-2-1-3-5-19)29-37-39-41(38-29)14-15-42/h1-8,11,16-17,20,23-24,28,42H,9-10,12-15,18H2,(H,35,43)/t23-,24+,28+/m1/s1.

What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 610.65 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(R)-[2-(2-hydroxyethyl)tetrazol-5-yl]-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167408301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).