N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide

C27H35F3N2O2 — CID 167440603

IUPACN-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3cc(OC(C)C(F)(F)F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C27H35F3N2O2/c1-17-12-22(13-18(2)25(17)31-24(33)15-26(4,5)6)32-11-7-8-20-14-23(10-9-21(20)16-32)34-19(3)27(28,29)30/h9-10,12-14,19H,7-8,11,15-16H2,1-6H3,(H,31,33)
InChIKeyHQCBJICTHKADTN-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.96
Rot. Bonds5

About N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide

N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 167440603) has the molecular formula C27H35F3N2O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID167440603
Molecular FormulaC27H35F3N2O2
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC NameN-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3cc(OC(C)C(F)(F)F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C27H35F3N2O2/c1-17-12-22(13-18(2)25(17)31-24(33)15-26(4,5)6)32-11-7-8-20-14-23(10-9-21(20)16-32)34-19(3)27(28,29)30/h9-10,12-14,19H,7-8,11,15-16H2,1-6H3,(H,31,33)
InChIKeyHQCBJICTHKADTN-UHFFFAOYSA-N
XLogP6.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[4-(7-butan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440554
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440530
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[2,6-dimethyl-4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)phenyl]-3,3-dimethylbutanamide
CID 147255048
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethyl-4-sulfanylbutanamide
CID 87186223
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
CID 176950572
CID 176950572
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide (CID 167440603) is N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCCc3cc(OC(C)C(F)(F)F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is HQCBJICTHKADTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O2/c1-17-12-22(13-18(2)25(17)31-24(33)15-26(4,5)6)32-11-7-8-20-14-23(10-9-21(20)16-32)34-19(3)27(28,29)30/h9-10,12-14,19H,7-8,11,15-16H2,1-6H3,(H,31,33).
What are the key properties of N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide?
N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 476.58 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 167440603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).