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

C25H38ClF3N2 — CID 58457739

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCCC1=CC(C(F)(F)F)CCC1
InChIInChI=1S/C25H38ClF3N2/c1-18(2)24(30-13-10-19-4-3-5-22(16-19)25(27,28)29)17-31-14-11-21(12-15-31)20-6-8-23(26)9-7-20/h6,8-9,16,18,20-22,24,30H,3-5,7,10-15,17H2,1-2H3/t20?,22?,24-/m0/s1
InChIKeyXHYOPARGTJOMNZ-JVPYDEADSA-N
MW459.04 g/mol
LogP6.69
Rot. Bonds8

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

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine (PubChem CID 58457739) has the molecular formula C25H38ClF3N2 and a molecular weight of 459.04 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine
PubChem CID58457739
Molecular FormulaC25H38ClF3N2
Molecular Weight459.04 g/mol
Exact Mass458.27
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCCC1=CC(C(F)(F)F)CCC1
InChIInChI=1S/C25H38ClF3N2/c1-18(2)24(30-13-10-19-4-3-5-22(16-19)25(27,28)29)17-31-14-11-21(12-15-31)20-6-8-23(26)9-7-20/h6,8-9,16,18,20-22,24,30H,3-5,7,10-15,17H2,1-2H3/t20?,22?,24-/m0/s1
InChIKeyXHYOPARGTJOMNZ-JVPYDEADSA-N
XLogP6.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.04
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine (CID 58457739) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCCC1=CC(C(F)(F)F)CCC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine?
The InChIKey is XHYOPARGTJOMNZ-JVPYDEADSA-N. The full InChI is InChI=1S/C25H38ClF3N2/c1-18(2)24(30-13-10-19-4-3-5-22(16-19)25(27,28)29)17-31-14-11-21(12-15-31)20-6-8-23(26)9-7-20/h6,8-9,16,18,20-22,24,30H,3-5,7,10-15,17H2,1-2H3/t20?,22?,24-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine has a molecular weight of 459.04 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-[3-(trifluoromethyl)cyclohexen-1-yl]ethyl]butan-2-amine is sourced from PubChem (CID 58457739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).