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

C36H43F5N4O4 — CID 170587269

IUPAC(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid
SMILESCOc1cc(CN2CCC(C)(C)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C36H43F5N4O4/c1-34(2)10-14-44(15-11-34)21-23-18-29(49-3)31(42-20-23)27-9-5-7-25-24(6-4-8-26(25)27)19-28(32(46)47)43-33(48)35(36(39,40)41)12-16-45(17-13-35)22-30(37)38/h4-9,18,20,28,30H,10-17,19,21-22H2,1-3H3,(H,43,48)(H,46,47)/t28-/m0/s1
InChIKeyVDJSBOWWRRZWAQ-NDEPHWFRSA-N
MW690.75 g/mol
LogP6.55
Rot. Bonds11

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

(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587269) has the molecular formula C36H43F5N4O4 and a molecular weight of 690.75 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid
PubChem CID170587269
Molecular FormulaC36H43F5N4O4
Molecular Weight690.75 g/mol
Exact Mass690.32
IUPAC Name(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid
SMILESCOc1cc(CN2CCC(C)(C)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C36H43F5N4O4/c1-34(2)10-14-44(15-11-34)21-23-18-29(49-3)31(42-20-23)27-9-5-7-25-24(6-4-8-26(25)27)19-28(32(46)47)43-33(48)35(36(39,40)41)12-16-45(17-13-35)22-30(37)38/h4-9,18,20,28,30H,10-17,19,21-22H2,1-3H3,(H,43,48)(H,46,47)/t28-/m0/s1
InChIKeyVDJSBOWWRRZWAQ-NDEPHWFRSA-N
XLogP6.55
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid (CID 170587269) is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid is COc1cc(CN2CCC(C)(C)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)F)CC3)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The InChIKey is VDJSBOWWRRZWAQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H43F5N4O4/c1-34(2)10-14-44(15-11-34)21-23-18-29(49-3)31(42-20-23)27-9-5-7-25-24(6-4-8-26(25)27)19-28(32(46)47)43-33(48)35(36(39,40)41)12-16-45(17-13-35)22-30(37)38/h4-9,18,20,28,30H,10-17,19,21-22H2,1-3H3,(H,43,48)(H,46,47)/t28-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid has a molecular weight of 690.75 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methoxy-2-pyridinyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).