cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide

C30H29FN8O2 — CID 175208638

About cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide (PubChem CID 175208638) has the molecular formula C30H29FN8O2 and a molecular weight of 552.61 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide
• PubChem CID: 175208638
• Molecular Formula: C30H29FN8O2
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.24
• IUPAC Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide
• SMILES: Cc1nnn([C@H](c2ccccc2)C2CCN(c3cc(-c4nc5ccc(NC(=O)[C@@H]6C[C@@H]6F)cc5o4)ccn3)CC2)n1
• InChI: InChI=1S/C30H29FN8O2/c1-18-35-37-39(36-18)28(19-5-3-2-4-6-19)20-10-13-38(14-11-20)27-15-21(9-12-32-27)30-34-25-8-7-22(16-26(25)41-30)33-29(40)23-17-24(23)31/h2-9,12,15-16,20,23-24,28H,10-11,13-14,17H2,1H3,(H,33,40)/t23-,24+,28-/m1/s1
• InChIKey: JEJJGLNAQZVWED-FMGHJNRGSA-N
• XLogP: 4.99
• TPSA: 114.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.99
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]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide (CID 175208638) is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-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]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide is Cc1nnn([C@H](c2ccccc2)C2CCN(c3cc(-c4nc5ccc(NC(=O)[C@@H]6C[C@@H]6F)cc5o4)ccn3)CC2)n1.

What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide?

The InChIKey is JEJJGLNAQZVWED-FMGHJNRGSA-N. The full InChI is InChI=1S/C30H29FN8O2/c1-18-35-37-39(36-18)28(19-5-3-2-4-6-19)20-10-13-38(14-11-20)27-15-21(9-12-32-27)30-34-25-8-7-22(16-26(25)41-30)33-29(40)23-17-24(23)31/h2-9,12,15-16,20,23-24,28H,10-11,13-14,17H2,1H3,(H,33,40)/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]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide?

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.99, 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]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175208638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).