6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide

C32H35F2N3O3 — CID 21085992

IUPAC6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C#N)cc3c2OC(C)(C)CC3)c1
InChIInChI=1S/C32H35F2N3O3/c1-4-20-6-5-7-21(10-20)18-36-19-29(38)28(15-22-12-25(33)16-26(34)13-22)37-31(39)27-14-23(17-35)11-24-8-9-32(2,3)40-30(24)27/h5-7,10-14,16,28-29,36,38H,4,8-9,15,18-19H2,1-3H3,(H,37,39)
InChIKeyBZUXGRGQFDMNMT-UHFFFAOYSA-N
MW547.65 g/mol
LogP4.99
Rot. Bonds10

About 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide

6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide (PubChem CID 21085992) has the molecular formula C32H35F2N3O3 and a molecular weight of 547.65 g/mol. Its IUPAC name is 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide
PubChem CID21085992
Molecular FormulaC32H35F2N3O3
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Name6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C#N)cc3c2OC(C)(C)CC3)c1
InChIInChI=1S/C32H35F2N3O3/c1-4-20-6-5-7-21(10-20)18-36-19-29(38)28(15-22-12-25(33)16-26(34)13-22)37-31(39)27-14-23(17-35)11-24-8-9-32(2,3)40-30(24)27/h5-7,10-14,16,28-29,36,38H,4,8-9,15,18-19H2,1-3H3,(H,37,39)
InChIKeyBZUXGRGQFDMNMT-UHFFFAOYSA-N
XLogP4.99
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 21086475
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 58802380
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 57462762
3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 21084890
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxy-4-(propanoylamino)benzamide
CID 57487711
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methoxythiophene-3-carboxamide
CID 57451631
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,3-dihydro-1-benzothiophene-5-carboxamide
CID 76551865

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide?
The IUPAC name of 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) is 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide.
What is the SMILES notation for 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide?
The canonical SMILES for 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C#N)cc3c2OC(C)(C)CC3)c1.
What is the InChIKey of 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide?
The InChIKey is BZUXGRGQFDMNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N3O3/c1-4-20-6-5-7-21(10-20)18-36-19-29(38)28(15-22-12-25(33)16-26(34)13-22)37-31(39)27-14-23(17-35)11-24-8-9-32(2,3)40-30(24)27/h5-7,10-14,16,28-29,36,38H,4,8-9,15,18-19H2,1-3H3,(H,37,39).
What are the key properties of 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide?
6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide has a molecular weight of 547.65 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide is sourced from PubChem (CID 21085992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).