(2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C36H40F8N4O4 — CID 170588409

IUPAC(2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1cnc(CN2CCC(C)C(F)(F)CC2)cc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C36H40F8N4O4/c1-22-9-13-47(16-12-34(22,37)38)20-24-18-28(30(52-2)19-45-24)27-8-4-6-25-23(5-3-7-26(25)27)17-29(31(49)50)46-32(51)33(36(42,43)44)10-14-48(15-11-33)21-35(39,40)41/h3-8,18-19,22,29H,9-17,20-21H2,1-2H3,(H,46,51)(H,49,50)/t22?,29-/m0/s1
InChIKeyBCOWLCDKNVEQMS-JKDDQTOVSA-N
MW744.72 g/mol
LogP7.10
Rot. Bonds10

About (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170588409) has the molecular formula C36H40F8N4O4 and a molecular weight of 744.72 g/mol. Its IUPAC name is (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170588409
Molecular FormulaC36H40F8N4O4
Molecular Weight744.72 g/mol
Exact Mass744.29
IUPAC Name(2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1cnc(CN2CCC(C)C(F)(F)CC2)cc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C36H40F8N4O4/c1-22-9-13-47(16-12-34(22,37)38)20-24-18-28(30(52-2)19-45-24)27-8-4-6-25-23(5-3-7-26(25)27)17-29(31(49)50)46-32(51)33(36(42,43)44)10-14-48(15-11-33)21-35(39,40)41/h3-8,18-19,22,29H,9-17,20-21H2,1-2H3,(H,46,51)(H,49,50)/t22?,29-/m0/s1
InChIKeyBCOWLCDKNVEQMS-JKDDQTOVSA-N
XLogP7.10
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.72
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170588409) is (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is COc1cnc(CN2CCC(C)C(F)(F)CC2)cc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12.
What is the InChIKey of (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is BCOWLCDKNVEQMS-JKDDQTOVSA-N. The full InChI is InChI=1S/C36H40F8N4O4/c1-22-9-13-47(16-12-34(22,37)38)20-24-18-28(30(52-2)19-45-24)27-8-4-6-25-23(5-3-7-26(25)27)17-29(31(49)50)46-32(51)33(36(42,43)44)10-14-48(15-11-33)21-35(39,40)41/h3-8,18-19,22,29H,9-17,20-21H2,1-2H3,(H,46,51)(H,49,50)/t22?,29-/m0/s1.
What are the key properties of (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 744.72 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[2-[(4,4-difluoro-5-methylazepan-1-yl)methyl]-5-methoxy-4-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170588409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).