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

C32H31FN8O4 — CID 156640534

IUPACcis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
SMILESCOc1c(-c2nc3cc(NC(=O)[C@@H]4C[C@@H]4F)ccc3o2)ccnc1C(=O)N1CCC(C(c2ccccc2)n2nnc(C)n2)CC1
InChIInChI=1S/C32H31FN8O4/c1-18-37-39-41(38-18)28(19-6-4-3-5-7-19)20-11-14-40(15-12-20)32(43)27-29(44-2)22(10-13-34-27)31-36-25-16-21(8-9-26(25)45-31)35-30(42)23-17-24(23)33/h3-10,13,16,20,23-24,28H,11-12,14-15,17H2,1-2H3,(H,35,42)/t23-,24+,28?/m1/s1
InChIKeyPLFGWISFGXXRTD-TYZCMFQESA-N
MW610.65 g/mol
LogP4.63
Rot. Bonds8

About cis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(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-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (PubChem CID 156640534) 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-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
PubChem CID156640534
Molecular FormulaC32H31FN8O4
Molecular Weight610.65 g/mol
Exact Mass610.25
IUPAC Namecis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
SMILESCOc1c(-c2nc3cc(NC(=O)[C@@H]4C[C@@H]4F)ccc3o2)ccnc1C(=O)N1CCC(C(c2ccccc2)n2nnc(C)n2)CC1
InChIInChI=1S/C32H31FN8O4/c1-18-37-39-41(38-18)28(19-6-4-3-5-7-19)20-11-14-40(15-12-20)32(43)27-29(44-2)22(10-13-34-27)31-36-25-16-21(8-9-26(25)45-31)35-30(42)23-17-24(23)33/h3-10,13,16,20,23-24,28H,11-12,14-15,17H2,1-2H3,(H,35,42)/t23-,24+,28?/m1/s1
InChIKeyPLFGWISFGXXRTD-TYZCMFQESA-N
XLogP4.63
TPSA141.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
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
cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-4-pyridinyl]-1,3-benzoxazol-6-yl]cyclopropane-1-carboxamide
CID 175208636
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
[4-[5-(2-methylpyrazol-3-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone
CID 175708268
[4-[5-(5-methyl-1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone
CID 156640324
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
[4-[(R)-(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]-[4-[5-(1,2-thiazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
CID 175708261
cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-[2-(methoxymethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
CID 167408023
[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidin-1-yl]methanone
CID 156640565
(2S)-2-fluoro-N-[2-[2-[4-[(R)-phenyl-[2-(trideuteriomethyl)tetrazol-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
CID 167408075
cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
CID 167408189

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(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-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (CID 156640534) is cis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(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-[3-methoxy-2-[4-[(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-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is COc1c(-c2nc3cc(NC(=O)[C@@H]4C[C@@H]4F)ccc3o2)ccnc1C(=O)N1CCC(C(c2ccccc2)n2nnc(C)n2)CC1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?
The InChIKey is PLFGWISFGXXRTD-TYZCMFQESA-N. The full InChI is InChI=1S/C32H31FN8O4/c1-18-37-39-41(38-18)28(19-6-4-3-5-7-19)20-11-14-40(15-12-20)32(43)27-29(44-2)22(10-13-34-27)31-36-25-16-21(8-9-26(25)45-31)35-30(42)23-17-24(23)33/h3-10,13,16,20,23-24,28H,11-12,14-15,17H2,1-2H3,(H,35,42)/t23-,24+,28?/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(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-[3-methoxy-2-[4-[(5-methyltetrazol-2-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 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[2-[3-methoxy-2-[4-[(5-methyltetrazol-2-yl)-phenylmethyl]piperidine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156640534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).