N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine

C25H22ClF3N2O — CID 129242079

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C25H22ClF3N2O/c26-22-8-5-17(25(27,28)29)13-16(22)14-31-24(10-11-24)21-15-30-12-9-19(21)20-3-1-2-4-23(20)32-18-6-7-18/h1-5,8-9,12-13,15,18,31H,6-7,10-11,14H2
InChIKeyRLCQZABYEATEOR-UHFFFAOYSA-N
MW458.91 g/mol
LogP6.74
Rot. Bonds7

About N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine

N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine (PubChem CID 129242079) has the molecular formula C25H22ClF3N2O and a molecular weight of 458.91 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
PubChem CID129242079
Molecular FormulaC25H22ClF3N2O
Molecular Weight458.91 g/mol
Exact Mass458.14
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C25H22ClF3N2O/c26-22-8-5-17(25(27,28)29)13-16(22)14-31-24(10-11-24)21-15-30-12-9-19(21)20-3-1-2-4-23(20)32-18-6-7-18/h1-5,8-9,12-13,15,18,31H,6-7,10-11,14H2
InChIKeyRLCQZABYEATEOR-UHFFFAOYSA-N
XLogP6.74
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine (CID 129242079) is N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine is FC(F)(F)c1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The InChIKey is RLCQZABYEATEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O/c26-22-8-5-17(25(27,28)29)13-16(22)14-31-24(10-11-24)21-15-30-12-9-19(21)20-3-1-2-4-23(20)32-18-6-7-18/h1-5,8-9,12-13,15,18,31H,6-7,10-11,14H2.
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine has a molecular weight of 458.91 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine is sourced from PubChem (CID 129242079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).