(2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one

C29H38Cl2FN3O — CID 23654035

IUPAC(2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
SMILESCC[C@H](Cc1cc(Cl)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2F)CC1)CN1CCCC1
InChIInChI=1S/C29H38Cl2FN3O/c1-2-20(19-34-11-3-4-12-34)15-23-16-24(30)7-8-26(23)21-9-13-35(14-10-21)29(36)28(33)17-22-5-6-25(31)18-27(22)32/h5-8,16,18,20-21,28H,2-4,9-15,17,19,33H2,1H3/t20-,28-/m1/s1
InChIKeyWNGGVAADMLUVDQ-PIIWDFAUSA-N
MW534.55 g/mol
LogP6.07
Rot. Bonds9

About (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one (PubChem CID 23654035) has the molecular formula C29H38Cl2FN3O and a molecular weight of 534.55 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
PubChem CID23654035
Molecular FormulaC29H38Cl2FN3O
Molecular Weight534.55 g/mol
Exact Mass533.24
IUPAC Name(2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
SMILESCC[C@H](Cc1cc(Cl)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2F)CC1)CN1CCCC1
InChIInChI=1S/C29H38Cl2FN3O/c1-2-20(19-34-11-3-4-12-34)15-23-16-24(30)7-8-26(23)21-9-13-35(14-10-21)29(36)28(33)17-22-5-6-25(31)18-27(22)32/h5-8,16,18,20-21,28H,2-4,9-15,17,19,33H2,1H3/t20-,28-/m1/s1
InChIKeyWNGGVAADMLUVDQ-PIIWDFAUSA-N
XLogP6.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one (CID 23654035) is (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one is CC[C@H](Cc1cc(Cl)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2F)CC1)CN1CCCC1.
What is the InChIKey of (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is WNGGVAADMLUVDQ-PIIWDFAUSA-N. The full InChI is InChI=1S/C29H38Cl2FN3O/c1-2-20(19-34-11-3-4-12-34)15-23-16-24(30)7-8-26(23)21-9-13-35(14-10-21)29(36)28(33)17-22-5-6-25(31)18-27(22)32/h5-8,16,18,20-21,28H,2-4,9-15,17,19,33H2,1H3/t20-,28-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 534.55 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 23654035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).