2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile

C23H25F3N4 — CID 118290500

IUPAC2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(CNC2CC2c2ccccc2)CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C23H25F3N4/c24-23(25,26)19-7-4-12-28-21(19)30-13-9-22(8-11-27,10-14-30)16-29-20-15-18(20)17-5-2-1-3-6-17/h1-7,12,18,20,29H,8-10,13-16H2
InChIKeyDVPFIDUENXXVTM-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.75
Rot. Bonds6

About 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile

2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile (PubChem CID 118290500) has the molecular formula C23H25F3N4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile
PubChem CID118290500
Molecular FormulaC23H25F3N4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile
SMILESN#CCC1(CNC2CC2c2ccccc2)CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C23H25F3N4/c24-23(25,26)19-7-4-12-28-21(19)30-13-9-22(8-11-27,10-14-30)16-29-20-15-18(20)17-5-2-1-3-6-17/h1-7,12,18,20,29H,8-10,13-16H2
InChIKeyDVPFIDUENXXVTM-UHFFFAOYSA-N
XLogP4.75
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

WZ 811
CID 11565518
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
Thiourea, N-(2-(1-(phenylmethyl)-4-piperidinyl)ethyl)-N'-2-pyridinyl-
CID 3073135
6-{methyl[(1R)-1-phenylethyl]amino}-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 11738282
2-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine
CID 11584530
(6aR)-4-benzyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265620
(6aR)-4-[(3-fluorophenyl)methyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265627
1,3-Bis(2-pyridylaminomethyl)benzene
CID 53913350
2-(1,2-Diphenylethylamino)-pyridine
CID 3057340
Normirtazapine
CID 10467350
1-Benzyl-4-(3-(trifluoromethyl)-pyridin-2-yl)piperazine
CID 44237013
1-(4-Phenyl-cyclohex-3-enyl)-4-pyridin-2-yl-piperazine
CID 15079635

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile (CID 118290500) is 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile is N#CCC1(CNC2CC2c2ccccc2)CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile?
The InChIKey is DVPFIDUENXXVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4/c24-23(25,26)19-7-4-12-28-21(19)30-13-9-22(8-11-27,10-14-30)16-29-20-15-18(20)17-5-2-1-3-6-17/h1-7,12,18,20,29H,8-10,13-16H2.
What are the key properties of 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile?
2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile has a molecular weight of 414.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-phenylcyclopropyl)amino]methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 118290500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).