(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine

C27H40ClF3N2 — CID 58457908

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1=CC(C(F)(F)F)CC=C1
InChIInChI=1S/C27H40ClF3N2/c1-19(2)25(32-14-12-20-6-5-7-22(16-20)27(29,30)31)17-33-15-13-24(26(3,4)18-33)21-8-10-23(28)11-9-21/h5-6,8,10-11,16,19,21-22,24-25,32H,7,9,12-15,17-18H2,1-4H3/t21?,22?,24-,25+/m1/s1
InChIKeySJXUGPJZVLRSMV-CPXOYTSSSA-N
MW485.08 g/mol
LogP7.10
Rot. Bonds8

About (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine (PubChem CID 58457908) has the molecular formula C27H40ClF3N2 and a molecular weight of 485.08 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine
PubChem CID58457908
Molecular FormulaC27H40ClF3N2
Molecular Weight485.08 g/mol
Exact Mass484.28
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1=CC(C(F)(F)F)CC=C1
InChIInChI=1S/C27H40ClF3N2/c1-19(2)25(32-14-12-20-6-5-7-22(16-20)27(29,30)31)17-33-15-13-24(26(3,4)18-33)21-8-10-23(28)11-9-21/h5-6,8,10-11,16,19,21-22,24-25,32H,7,9,12-15,17-18H2,1-4H3/t21?,22?,24-,25+/m1/s1
InChIKeySJXUGPJZVLRSMV-CPXOYTSSSA-N
XLogP7.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.08
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine (CID 58457908) is (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine is CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)=CC2)C(C)(C)C1)NCCC1=CC(C(F)(F)F)CC=C1.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine?
The InChIKey is SJXUGPJZVLRSMV-CPXOYTSSSA-N. The full InChI is InChI=1S/C27H40ClF3N2/c1-19(2)25(32-14-12-20-6-5-7-22(16-20)27(29,30)31)17-33-15-13-24(26(3,4)18-33)21-8-10-23(28)11-9-21/h5-6,8,10-11,16,19,21-22,24-25,32H,7,9,12-15,17-18H2,1-4H3/t21?,22?,24-,25+/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine has a molecular weight of 485.08 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]butan-2-amine is sourced from PubChem (CID 58457908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).