[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone

C30H33ClF3N5O — CID 146361629

IUPAC[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone
SMILESCC[C@@H]1CN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(-c2cccnc2N2CCCC2)cc1CN
InChIInChI=1S/C30H33ClF3N5O/c1-2-23-19-38(29(40)25-9-8-22(31)17-26(25)30(32,33)34)14-15-39(23)27-10-7-20(16-21(27)18-35)24-6-5-11-36-28(24)37-12-3-4-13-37/h5-11,16-17,23H,2-4,12-15,18-19,35H2,1H3/t23-/m1/s1
InChIKeyAYVPZHWMQVCROS-HSZRJFAPSA-N
MW572.08 g/mol
LogP6.22
Rot. Bonds6

About [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone

[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 146361629) has the molecular formula C30H33ClF3N5O and a molecular weight of 572.08 g/mol. Its IUPAC name is [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone
PubChem CID146361629
Molecular FormulaC30H33ClF3N5O
Molecular Weight572.08 g/mol
Exact Mass571.23
IUPAC Name[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone
SMILESCC[C@@H]1CN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(-c2cccnc2N2CCCC2)cc1CN
InChIInChI=1S/C30H33ClF3N5O/c1-2-23-19-38(29(40)25-9-8-22(31)17-26(25)30(32,33)34)14-15-39(23)27-10-7-20(16-21(27)18-35)24-6-5-11-36-28(24)37-12-3-4-13-37/h5-11,16-17,23H,2-4,12-15,18-19,35H2,1H3/t23-/m1/s1
InChIKeyAYVPZHWMQVCROS-HSZRJFAPSA-N
XLogP6.22
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.08
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-methoxy-3-pyridinyl)benzamide
CID 175096539
N-[[(2R)-azetidin-2-yl]methyl]-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361658
4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325188
azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone
CID 175100297
6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide
CID 146361524
3-[4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
CID 146382905
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 146361611
3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 146361184
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325231
[(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
CID 170421844
tert-butyl N-[3-[6-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-3-(2-ethoxy-3-pyridinyl)-2-fluoroanilino]-3-oxopropyl]-N-methylcarbamate
CID 156695502
acetic acid;3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 146361252

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone (CID 146361629) is [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone is CC[C@@H]1CN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(-c2cccnc2N2CCCC2)cc1CN.
What is the InChIKey of [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is AYVPZHWMQVCROS-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H33ClF3N5O/c1-2-23-19-38(29(40)25-9-8-22(31)17-26(25)30(32,33)34)14-15-39(23)27-10-7-20(16-21(27)18-35)24-6-5-11-36-28(24)37-12-3-4-13-37/h5-11,16-17,23H,2-4,12-15,18-19,35H2,1H3/t23-/m1/s1.
What are the key properties of [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone?
[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 572.08 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 146361629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).