N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide

C29H30ClF3N4O3 — CID 146361605

IUPACN-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
SMILESCC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2O)cc1C(=O)NCCN
InChIInChI=1S/C29H30ClF3N4O3/c1-2-20-17-36(28(40)22-9-8-19(16-24(22)30)29(31,32)33)13-14-37(20)25-10-7-18(21-5-3-4-6-26(21)38)15-23(25)27(39)35-12-11-34/h3-10,15-16,20,38H,2,11-14,17,34H2,1H3,(H,35,39)/t20-/m1/s1
InChIKeyQBWDEZRKPVNJDO-HXUWFJFHSA-N
MW575.03 g/mol
LogP5.16
Rot. Bonds7

About N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide

N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide (PubChem CID 146361605) has the molecular formula C29H30ClF3N4O3 and a molecular weight of 575.03 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
PubChem CID146361605
Molecular FormulaC29H30ClF3N4O3
Molecular Weight575.03 g/mol
Exact Mass574.20
IUPAC NameN-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
SMILESCC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2O)cc1C(=O)NCCN
InChIInChI=1S/C29H30ClF3N4O3/c1-2-20-17-36(28(40)22-9-8-19(16-24(22)30)29(31,32)33)13-14-37(20)25-10-7-18(21-5-3-4-6-26(21)38)15-23(25)27(39)35-12-11-34/h3-10,15-16,20,38H,2,11-14,17,34H2,1H3,(H,35,39)/t20-/m1/s1
InChIKeyQBWDEZRKPVNJDO-HXUWFJFHSA-N
XLogP5.16
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.03
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide (CID 146361605) is N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide is CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2Cl)CCN1c1ccc(-c2ccccc2O)cc1C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide?
The InChIKey is QBWDEZRKPVNJDO-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30ClF3N4O3/c1-2-20-17-36(28(40)22-9-8-19(16-24(22)30)29(31,32)33)13-14-37(20)25-10-7-18(21-5-3-4-6-26(21)38)15-23(25)27(39)35-12-11-34/h3-10,15-16,20,38H,2,11-14,17,34H2,1H3,(H,35,39)/t20-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide has a molecular weight of 575.03 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide is sourced from PubChem (CID 146361605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).