N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide

C30H42ClFN4O2 — CID 23635108

IUPACN-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIInChI=1S/C30H42ClFN4O2/c1-20(2)29(33-28(37)11-12-34(5)6)25-17-21(3)7-10-27(25)35-13-15-36(16-14-35)30(38)22(4)18-23-8-9-24(31)19-26(23)32/h7-10,17,19-20,22,29H,11-16,18H2,1-6H3,(H,33,37)/t22-,29+/m1/s1
InChIKeyNIDQERYOGAPSJL-MNNSJKJDSA-N
MW545.14 g/mol
LogP5.08
Rot. Bonds10

About N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide

N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide (PubChem CID 23635108) has the molecular formula C30H42ClFN4O2 and a molecular weight of 545.14 g/mol. Its IUPAC name is N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide
PubChem CID23635108
Molecular FormulaC30H42ClFN4O2
Molecular Weight545.14 g/mol
Exact Mass544.30
IUPAC NameN-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1
InChIInChI=1S/C30H42ClFN4O2/c1-20(2)29(33-28(37)11-12-34(5)6)25-17-21(3)7-10-27(25)35-13-15-36(16-14-35)30(38)22(4)18-23-8-9-24(31)19-26(23)32/h7-10,17,19-20,22,29H,11-16,18H2,1-6H3,(H,33,37)/t22-,29+/m1/s1
InChIKeyNIDQERYOGAPSJL-MNNSJKJDSA-N
XLogP5.08
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.14
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide (CID 23635108) is N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide is Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1.
What is the InChIKey of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide?
The InChIKey is NIDQERYOGAPSJL-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H42ClFN4O2/c1-20(2)29(33-28(37)11-12-34(5)6)25-17-21(3)7-10-27(25)35-13-15-36(16-14-35)30(38)22(4)18-23-8-9-24(31)19-26(23)32/h7-10,17,19-20,22,29H,11-16,18H2,1-6H3,(H,33,37)/t22-,29+/m1/s1.
What are the key properties of N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide?
N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide has a molecular weight of 545.14 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[4-[(2R)-3-(4-chloro-2-fluorophenyl)-2-methylpropanoyl]piperazin-1-yl]-5-methylphenyl]-2-methylpropyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 23635108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).