(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one

C29H39ClFN3O — CID 23653937

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
SMILESCC[C@@H](Cc1cc(F)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1)CN1CCCC1
InChIInChI=1S/C29H39ClFN3O/c1-2-21(20-33-13-3-4-14-33)17-24-19-26(31)9-10-27(24)23-11-15-34(16-12-23)29(35)28(32)18-22-5-7-25(30)8-6-22/h5-10,19,21,23,28H,2-4,11-18,20,32H2,1H3/t21-,28+/m0/s1
InChIKeyIPNNXFYQTLWIGO-RBTNQOKQSA-N
MW500.10 g/mol
LogP5.42
Rot. Bonds9

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

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one (PubChem CID 23653937) has the molecular formula C29H39ClFN3O and a molecular weight of 500.10 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
PubChem CID23653937
Molecular FormulaC29H39ClFN3O
Molecular Weight500.10 g/mol
Exact Mass499.28
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
SMILESCC[C@@H](Cc1cc(F)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1)CN1CCCC1
InChIInChI=1S/C29H39ClFN3O/c1-2-21(20-33-13-3-4-14-33)17-24-19-26(31)9-10-27(24)23-11-15-34(16-12-23)29(35)28(32)18-22-5-7-25(30)8-6-22/h5-10,19,21,23,28H,2-4,11-18,20,32H2,1H3/t21-,28+/m0/s1
InChIKeyIPNNXFYQTLWIGO-RBTNQOKQSA-N
XLogP5.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.10
LogP ≤ 55.42
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-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one (CID 23653937) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one is CC[C@@H](Cc1cc(F)ccc1C1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2)CC1)CN1CCCC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
The InChIKey is IPNNXFYQTLWIGO-RBTNQOKQSA-N. The full InChI is InChI=1S/C29H39ClFN3O/c1-2-21(20-33-13-3-4-14-33)17-24-19-26(31)9-10-27(24)23-11-15-34(16-12-23)29(35)28(32)18-22-5-7-25(30)8-6-22/h5-10,19,21,23,28H,2-4,11-18,20,32H2,1H3/t21-,28+/m0/s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one has a molecular weight of 500.10 g/mol, XLogP of 5.42, 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-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 23653937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).