N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

C14H15ClF4N2O — CID 100638288

IUPACN-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)N[C@H]1CCN(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C14H15ClF4N2O/c15-10-2-1-9(12(16)5-10)7-21-4-3-11(8-21)20-13(22)6-14(17,18)19/h1-2,5,11H,3-4,6-8H2,(H,20,22)/t11-/m0/s1
InChIKeyKXZBDPJGOOTHBN-NSHDSACASA-N
MW338.73 g/mol
LogP3.12
Rot. Bonds4

About N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 100638288) has the molecular formula C14H15ClF4N2O and a molecular weight of 338.73 g/mol. Its IUPAC name is N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
PubChem CID100638288
Molecular FormulaC14H15ClF4N2O
Molecular Weight338.73 g/mol
Exact Mass338.08
IUPAC NameN-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)N[C@H]1CCN(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C14H15ClF4N2O/c15-10-2-1-9(12(16)5-10)7-21-4-3-11(8-21)20-13(22)6-14(17,18)19/h1-2,5,11H,3-4,6-8H2,(H,20,22)/t11-/m0/s1
InChIKeyKXZBDPJGOOTHBN-NSHDSACASA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide
CID 100717220
2-(4-chloro-2-fluorophenyl)-N-cyclopropylacetamide
CID 56920036
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
N-[(3S,4S)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-yl]cyclopropanecarboxamide
CID 91915707
N-[1-[5-chloro-2-(ethylamino)benzoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 155949707
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 134714356
2-amino-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 54551711
2-[4-[(4-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 114841998
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide (CID 100638288) is N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)N[C@H]1CCN(Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is KXZBDPJGOOTHBN-NSHDSACASA-N. The full InChI is InChI=1S/C14H15ClF4N2O/c15-10-2-1-9(12(16)5-10)7-21-4-3-11(8-21)20-13(22)6-14(17,18)19/h1-2,5,11H,3-4,6-8H2,(H,20,22)/t11-/m0/s1.
What are the key properties of N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide?
N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 338.73 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 100638288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).