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

C37H36F8N4O4 — CID 177292137

IUPAC(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc2c(-c3ncc(CN4CCOC(C(F)(F)F)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1
InChIInChI=1S/C37H36F8N4O4/c38-31(39)21-48-13-11-35(12-14-48,37(43,44)45)34(52)47-29(33(50)51)17-22-5-3-9-26-24(22)8-4-10-28(26)32-27-7-2-1-6-25(27)23(18-46-32)19-49-15-16-53-30(20-49)36(40,41)42/h1-10,18,29-31H,11-17,19-21H2,(H,47,52)(H,50,51)/t29-,30?/m0/s1
InChIKeyITDZZFZGEWEODA-UFXYQILXSA-N
MW752.70 g/mol
LogP6.84
Rot. Bonds10

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

(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177292137) has the molecular formula C37H36F8N4O4 and a molecular weight of 752.70 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
PubChem CID177292137
Molecular FormulaC37H36F8N4O4
Molecular Weight752.70 g/mol
Exact Mass752.26
IUPAC Name(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc2c(-c3ncc(CN4CCOC(C(F)(F)F)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1
InChIInChI=1S/C37H36F8N4O4/c38-31(39)21-48-13-11-35(12-14-48,37(43,44)45)34(52)47-29(33(50)51)17-22-5-3-9-26-24(22)8-4-10-28(26)32-27-7-2-1-6-25(27)23(18-46-32)19-49-15-16-53-30(20-49)36(40,41)42/h1-10,18,29-31H,11-17,19-21H2,(H,47,52)(H,50,51)/t29-,30?/m0/s1
InChIKeyITDZZFZGEWEODA-UFXYQILXSA-N
XLogP6.84
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.70
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]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-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid (CID 177292137) is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]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-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid is O=C(O)[C@H](Cc1cccc2c(-c3ncc(CN4CCOC(C(F)(F)F)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1.
What is the InChIKey of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is ITDZZFZGEWEODA-UFXYQILXSA-N. The full InChI is InChI=1S/C37H36F8N4O4/c38-31(39)21-48-13-11-35(12-14-48,37(43,44)45)34(52)47-29(33(50)51)17-22-5-3-9-26-24(22)8-4-10-28(26)32-27-7-2-1-6-25(27)23(18-46-32)19-49-15-16-53-30(20-49)36(40,41)42/h1-10,18,29-31H,11-17,19-21H2,(H,47,52)(H,50,51)/t29-,30?/m0/s1.
What are the key properties of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 752.70 g/mol, XLogP of 6.84, 10 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-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177292137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).