N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide

C25H30ClF3N4O2 — CID 87722682

IUPACN-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccccc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C25H30ClF3N4O2/c1-31(24(35)25(27,28)29)21-4-2-3-5-22(21)33-15-20(23(34)16-33)30-19-10-12-32(13-11-19)14-17-6-8-18(26)9-7-17/h2-9,19-20,23,30,34H,10-16H2,1H3
InChIKeyXFLHIKSURWYECD-UHFFFAOYSA-N
MW510.99 g/mol
LogP3.67
Rot. Bonds6

About N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide

N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 87722682) has the molecular formula C25H30ClF3N4O2 and a molecular weight of 510.99 g/mol. Its IUPAC name is N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID87722682
Molecular FormulaC25H30ClF3N4O2
Molecular Weight510.99 g/mol
Exact Mass510.20
IUPAC NameN-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)c1ccccc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C25H30ClF3N4O2/c1-31(24(35)25(27,28)29)21-4-2-3-5-22(21)33-15-20(23(34)16-33)30-19-10-12-32(13-11-19)14-17-6-8-18(26)9-7-17/h2-9,19-20,23,30,34H,10-16H2,1H3
InChIKeyXFLHIKSURWYECD-UHFFFAOYSA-N
XLogP3.67
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]benzoic acid
CID 71054633
2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-N-methylbenzamide
CID 25097541
[5-chloro-2-[(3S,4S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-hydroxyphenyl]urea;2,2,2-trifluoroacetic acid
CID 69173148
2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 25096298
2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate
CID 69172803
[2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87722396
(3S,4S)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 69173485
2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 69172810
(3R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
CID 25098388
2-[2-[(3R,4R)-3-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
CID 69171793
2-[2-chloro-5-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenoxy]-2-methylpropanoic acid
CID 69173115
2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 69173207

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide (CID 87722682) is N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)c1ccccc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is XFLHIKSURWYECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N4O2/c1-31(24(35)25(27,28)29)21-4-2-3-5-22(21)33-15-20(23(34)16-33)30-19-10-12-32(13-11-19)14-17-6-8-18(26)9-7-17/h2-9,19-20,23,30,34H,10-16H2,1H3.
What are the key properties of N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide?
N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 510.99 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 87722682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).