(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C38H42F7N3O6 — CID 170406568

IUPAC(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCC(F)(F)CC2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(C4COCC4(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C38H42F7N3O6/c1-52-29-10-9-24(20-47-15-13-36(39,40)14-16-47)32(53-2)31(29)27-8-4-6-25-23(5-3-7-26(25)27)19-28(33(49)50)46-34(51)35(38(43,44)45)11-17-48(18-12-35)30-21-54-22-37(30,41)42/h3-10,28,30H,11-22H2,1-2H3,(H,46,51)(H,49,50)/t28-,30?/m0/s1
InChIKeyKDSMOUCGYFJNCN-MBCWZBCWSA-N
MW769.76 g/mol
LogP6.55
Rot. Bonds11

About (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170406568) has the molecular formula C38H42F7N3O6 and a molecular weight of 769.76 g/mol. Its IUPAC name is (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID170406568
Molecular FormulaC38H42F7N3O6
Molecular Weight769.76 g/mol
Exact Mass769.30
IUPAC Name(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCC(F)(F)CC2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(C4COCC4(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C38H42F7N3O6/c1-52-29-10-9-24(20-47-15-13-36(39,40)14-16-47)32(53-2)31(29)27-8-4-6-25-23(5-3-7-26(25)27)19-28(33(49)50)46-34(51)35(38(43,44)45)11-17-48(18-12-35)30-21-54-22-37(30,41)42/h3-10,28,30H,11-22H2,1-2H3,(H,46,51)(H,49,50)/t28-,30?/m0/s1
InChIKeyKDSMOUCGYFJNCN-MBCWZBCWSA-N
XLogP6.55
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.76
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]propanoic acid
CID 170588124
(2S)-3-[5-[7-methoxy-3-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291914
(2S)-3-[5-(6,8-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588082
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[2-methoxy-5-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170588183
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
(2S)-3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291796
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
(2S)-3-(5-isoquinolin-1-ylnaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177292294
(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170589046
(2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-[2-methoxy-3-(piperidin-1-ylmethyl)-6-(trifluoromethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 170587740
(2S)-2-[[2-fluoro-6-methyl-4-(3-oxabicyclo[4.1.0]heptan-6-yl)benzoyl]amino]-3-[5-[3-[(3-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588941
(2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 170406568) is (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is COc1ccc(CN2CCC(F)(F)CC2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(C4COCC4(F)F)CC3)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is KDSMOUCGYFJNCN-MBCWZBCWSA-N. The full InChI is InChI=1S/C38H42F7N3O6/c1-52-29-10-9-24(20-47-15-13-36(39,40)14-16-47)32(53-2)31(29)27-8-4-6-25-23(5-3-7-26(25)27)19-28(33(49)50)46-34(51)35(38(43,44)45)11-17-48(18-12-35)30-21-54-22-37(30,41)42/h3-10,28,30H,11-22H2,1-2H3,(H,46,51)(H,49,50)/t28-,30?/m0/s1.
What are the key properties of (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 769.76 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170406568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).