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

C31H29FN8O3 — CID 167408327

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

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167408327) has the molecular formula C31H29FN8O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-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-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 167408327
• Molecular Formula: C31H29FN8O3
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.23
• IUPAC Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nnn(C(c2ccccc2)C2CCN(C(=O)c3cc(-c4nc5cc(NC(=O)[C@@H]6C[C@@H]6F)ccc5o4)ccn3)CC2)n1
• InChI: InChI=1S/C31H29FN8O3/c1-18-36-38-40(37-18)28(19-5-3-2-4-6-19)20-10-13-39(14-11-20)31(42)26-15-21(9-12-33-26)30-35-25-16-22(7-8-27(25)43-30)34-29(41)23-17-24(23)32/h2-9,12,15-16,20,23-24,28H,10-11,13-14,17H2,1H3,(H,34,41)/t23-,24+,28?/m1/s1
• InChIKey: DGMYQMRURWJHSP-TYZCMFQESA-N
• XLogP: 4.62
• TPSA: 131.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-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-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (CID 167408327) is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-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-[(S)-(5-methyltetrazol-2-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-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is Cc1nnn(C(c2ccccc2)C2CCN(C(=O)c3cc(-c4nc5cc(NC(=O)[C@@H]6C[C@@H]6F)ccc5o4)ccn3)CC2)n1.

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

The InChIKey is DGMYQMRURWJHSP-TYZCMFQESA-N. The full InChI is InChI=1S/C31H29FN8O3/c1-18-36-38-40(37-18)28(19-5-3-2-4-6-19)20-10-13-39(14-11-20)31(42)26-15-21(9-12-33-26)30-35-25-16-22(7-8-27(25)43-30)34-29(41)23-17-24(23)32/h2-9,12,15-16,20,23-24,28H,10-11,13-14,17H2,1H3,(H,34,41)/t23-,24+,28?/m1/s1.

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

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167408327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).