6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide

C32H37ClF3N5O3 — CID 146361512

IUPAC6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1F
InChIInChI=1S/C32H37ClF3N5O3/c1-5-21-19-40(32(43)24-10-9-20(33)18-25(24)29(35)36)16-17-41(21)26-12-11-22(23-8-7-13-38-31(23)44-6-2)28(34)27(26)30(42)37-14-15-39(3)4/h7-13,18,21,29H,5-6,14-17,19H2,1-4H3,(H,37,42)/t21-/m1/s1
InChIKeyKPZBYMZPNKOVSS-OAQYLSRUSA-N
MW632.13 g/mol
LogP5.91
Rot. Bonds11

About 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide

6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide (PubChem CID 146361512) has the molecular formula C32H37ClF3N5O3 and a molecular weight of 632.13 g/mol. Its IUPAC name is 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide.

Molecular Properties

Compound Name6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide
PubChem CID146361512
Molecular FormulaC32H37ClF3N5O3
Molecular Weight632.13 g/mol
Exact Mass631.25
IUPAC Name6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1F
InChIInChI=1S/C32H37ClF3N5O3/c1-5-21-19-40(32(43)24-10-9-20(33)18-25(24)29(35)36)16-17-41(21)26-12-11-22(23-8-7-13-38-31(23)44-6-2)28(34)27(26)30(42)37-14-15-39(3)4/h7-13,18,21,29H,5-6,14-17,19H2,1-4H3,(H,37,42)/t21-/m1/s1
InChIKeyKPZBYMZPNKOVSS-OAQYLSRUSA-N
XLogP5.91
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.13
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide?
The IUPAC name of 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide (CID 146361512) is 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide.
What is the SMILES notation for 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide?
The canonical SMILES for 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)c1F.
What is the InChIKey of 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide?
The InChIKey is KPZBYMZPNKOVSS-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H37ClF3N5O3/c1-5-21-19-40(32(43)24-10-9-20(33)18-25(24)29(35)36)16-17-41(21)26-12-11-22(23-8-7-13-38-31(23)44-6-2)28(34)27(26)30(42)37-14-15-39(3)4/h7-13,18,21,29H,5-6,14-17,19H2,1-4H3,(H,37,42)/t21-/m1/s1.
What are the key properties of 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide?
6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide has a molecular weight of 632.13 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-[4-chloro-2-(difluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-(2-ethoxy-3-pyridinyl)-2-fluorobenzamide is sourced from PubChem (CID 146361512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).