(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide

C24H29Cl3N4O — CID 134602009

IUPAC(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
SMILESCC(Nc1cc(C2CCN([C@@H]3CCN(C(N)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H29Cl3N4O/c1-15(20-4-3-18(25)13-22(20)27)29-23-12-17(2-5-21(23)26)16-6-9-30(10-7-16)19-8-11-31(14-19)24(28)32/h2-5,12-13,15-16,19,29H,6-11,14H2,1H3,(H2,28,32)/t15?,19-/m1/s1
InChIKeyTUWJTXUWWYVPEH-XCWJXAQQSA-N
MW495.88 g/mol
LogP6.15
Rot. Bonds5

About (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide

(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide (PubChem CID 134602009) has the molecular formula C24H29Cl3N4O and a molecular weight of 495.88 g/mol. Its IUPAC name is (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
PubChem CID134602009
Molecular FormulaC24H29Cl3N4O
Molecular Weight495.88 g/mol
Exact Mass494.14
IUPAC Name(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide
SMILESCC(Nc1cc(C2CCN([C@@H]3CCN(C(N)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H29Cl3N4O/c1-15(20-4-3-18(25)13-22(20)27)29-23-12-17(2-5-21(23)26)16-6-9-30(10-7-16)19-8-11-31(14-19)24(28)32/h2-5,12-13,15-16,19,29H,6-11,14H2,1H3,(H2,28,32)/t15?,19-/m1/s1
InChIKeyTUWJTXUWWYVPEH-XCWJXAQQSA-N
XLogP6.15
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.88
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidin-1-yl]ethanone
CID 78120941
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-[1-(1-methylsulfonylpyrrolidin-3-yl)piperidin-4-yl]aniline
CID 126578469
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[1-[(3S)-piperidin-3-yl]piperidin-4-yl]aniline
CID 86689044
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-(1-piperidin-3-ylpiperidin-4-yl)aniline
CID 71582553
[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]cyclohexyl]-morpholin-4-ylmethanone
CID 130460367
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825
1-[1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-1-methylurea
CID 78121032
1-[3-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 126578490
[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-4-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 78120910
methyl 1-[1-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 126578858
(3R)-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxamide
CID 173469704
2-[(3S)-3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]piperidin-1-yl]acetic acid
CID 71582622

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide (CID 134602009) is (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide is CC(Nc1cc(C2CCN([C@@H]3CCN(C(N)=O)C3)CC2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide?
The InChIKey is TUWJTXUWWYVPEH-XCWJXAQQSA-N. The full InChI is InChI=1S/C24H29Cl3N4O/c1-15(20-4-3-18(25)13-22(20)27)29-23-12-17(2-5-21(23)26)16-6-9-30(10-7-16)19-8-11-31(14-19)24(28)32/h2-5,12-13,15-16,19,29H,6-11,14H2,1H3,(H2,28,32)/t15?,19-/m1/s1.
What are the key properties of (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide?
(3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide has a molecular weight of 495.88 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperidin-1-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 134602009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).