N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

C31H36F2N2O3 — CID 21086475

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)CCC(C)(C)O3)c1
InChIInChI=1S/C31H36F2N2O3/c1-4-20-6-5-7-21(12-20)18-34-19-28(36)27(15-22-13-25(32)17-26(33)14-22)35-30(37)24-8-9-29-23(16-24)10-11-31(2,3)38-29/h5-9,12-14,16-17,27-28,34,36H,4,10-11,15,18-19H2,1-3H3,(H,35,37)
InChIKeyGATDGRQSBWOTQU-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.12
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (PubChem CID 21086475) has the molecular formula C31H36F2N2O3 and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
PubChem CID21086475
Molecular FormulaC31H36F2N2O3
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)CCC(C)(C)O3)c1
InChIInChI=1S/C31H36F2N2O3/c1-4-20-6-5-7-21(12-20)18-34-19-28(36)27(15-22-13-25(32)17-26(33)14-22)35-30(37)24-8-9-29-23(16-24)10-11-31(2,3)38-29/h5-9,12-14,16-17,27-28,34,36H,4,10-11,15,18-19H2,1-3H3,(H,35,37)
InChIKeyGATDGRQSBWOTQU-UHFFFAOYSA-N
XLogP5.12
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide
CID 76551865
6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide
CID 21085992
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-7-carboxamide
CID 68608231
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide (CID 21086475) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)CCC(C)(C)O3)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
The InChIKey is GATDGRQSBWOTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O3/c1-4-20-6-5-7-21(12-20)18-34-19-28(36)27(15-22-13-25(32)17-26(33)14-22)35-30(37)24-8-9-29-23(16-24)10-11-31(2,3)38-29/h5-9,12-14,16-17,27-28,34,36H,4,10-11,15,18-19H2,1-3H3,(H,35,37).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide has a molecular weight of 522.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide is sourced from PubChem (CID 21086475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).