trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide

C30H26F3N9O3 — CID 167408077

About trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide

trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 167408077) has the molecular formula C30H26F3N9O3 and a molecular weight of 617.59 g/mol. Its IUPAC name is trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 167408077
• Molecular Formula: C30H26F3N9O3
• Molecular Weight: 617.59 g/mol
• Exact Mass: 617.21
• IUPAC Name: trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1)[C@@H]1C[C@H]1F
• InChI: InChI=1S/C30H26F3N9O3/c31-21-16-20(21)27(43)35-19-6-7-24-22(15-19)36-28(45-24)18-8-9-34-23(14-18)29(44)41-12-10-40(11-13-41)25(17-4-2-1-3-5-17)26-37-39-42(38-26)30(32)33/h1-9,14-15,20-21,25,30H,10-13,16H2,(H,35,43)/t20-,21-,25+/m1/s1
• InChIKey: QCEOAHNEPARKRC-OTPAQWSUSA-N
• XLogP: 4.12
• TPSA: 135.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 167408077) is trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide is O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCN([C@@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1)[C@@H]1C[C@H]1F.

What is the InChIKey of trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is QCEOAHNEPARKRC-OTPAQWSUSA-N. The full InChI is InChI=1S/C30H26F3N9O3/c31-21-16-20(21)27(43)35-19-6-7-24-22(15-19)36-28(45-24)18-8-9-34-23(14-18)29(44)41-12-10-40(11-13-41)25(17-4-2-1-3-5-17)26-37-39-42(38-26)30(32)33/h1-9,14-15,20-21,25,30H,10-13,16H2,(H,35,43)/t20-,21-,25+/m1/s1.

What are the key properties of trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide?

trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 617.59 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-N-[2-[2-[4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167408077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).