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

C25H22ClF3N2O — CID 129242050

IUPACN-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(Cl)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C25H22ClF3N2O/c26-17-5-8-21(25(27,28)29)16(13-17)14-31-24(10-11-24)22-15-30-12-9-19(22)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
InChIKeyDMZWNTVGDHBFGH-UHFFFAOYSA-N
MW458.91 g/mol
LogP6.74
Rot. Bonds7

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

N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine (PubChem CID 129242050) has the molecular formula C25H22ClF3N2O and a molecular weight of 458.91 g/mol. Its IUPAC name is N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
PubChem CID129242050
Molecular FormulaC25H22ClF3N2O
Molecular Weight458.91 g/mol
Exact Mass458.14
IUPAC NameN-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine
SMILESFC(F)(F)c1ccc(Cl)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C25H22ClF3N2O/c26-17-5-8-21(25(27,28)29)16(13-17)14-31-24(10-11-24)22-15-30-12-9-19(22)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
InChIKeyDMZWNTVGDHBFGH-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

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

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Related Compounds

2-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexan-1-ol
CID 129257766
N-[(2,5-dichlorophenyl)methyl]-1-[4-[2-(methoxymethyl)phenyl]-3-pyridinyl]cyclopropan-1-amine
CID 129241710
N-[(2,5-dichlorophenyl)methyl]-1-(4-phenyl-3-pyridinyl)cyclopropan-1-amine
CID 129241577
ethyl 5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpentanoate
CID 129242383
5-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)pentanamide
CID 175607834
1-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241719
2-[[2-[4-[2,5-dichloro-4-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]butyl-(5,6-dihydroxyhexyl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 166863924
6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 175607758
1-[(5S)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]urea
CID 129267186
1-[(5R)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242060
N-[3-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(oxan-4-yl)hexanamide
CID 140793035
3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
CID 158990066

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The IUPAC name of N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine (CID 129242050) is N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine is FC(F)(F)c1ccc(Cl)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
The InChIKey is DMZWNTVGDHBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O/c26-17-5-8-21(25(27,28)29)16(13-17)14-31-24(10-11-24)22-15-30-12-9-19(22)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-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine?
N-[[5-chloro-2-(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-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropan-1-amine is sourced from PubChem (CID 129242050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).