(3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine

C19H21ClFN3O — CID 141317252

IUPAC(3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCOc1cc(N(Cc2ccc(Cl)cc2)C[C@H]2C=C(N)NC2)ccc1F
InChIInChI=1S/C19H21ClFN3O/c1-25-18-9-16(6-7-17(18)21)24(12-14-8-19(22)23-10-14)11-13-2-4-15(20)5-3-13/h2-9,14,23H,10-12,22H2,1H3/t14-/m0/s1
InChIKeySOXBMHIFRQGQFX-AWEZNQCLSA-N
MW361.85 g/mol
LogP3.51
Rot. Bonds6

About (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine

(3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine (PubChem CID 141317252) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine.

Molecular Properties

Compound Name(3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine
PubChem CID141317252
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name(3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine
SMILESCOc1cc(N(Cc2ccc(Cl)cc2)C[C@H]2C=C(N)NC2)ccc1F
InChIInChI=1S/C19H21ClFN3O/c1-25-18-9-16(6-7-17(18)21)24(12-14-8-19(22)23-10-14)11-13-2-4-15(20)5-3-13/h2-9,14,23H,10-12,22H2,1H3/t14-/m0/s1
InChIKeySOXBMHIFRQGQFX-AWEZNQCLSA-N
XLogP3.51
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(4-chloro-3-methoxy-N-methylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141317374
(3S)-3-[(4-chloro-N-ethyl-2-fluoroanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141317284
(3R)-3-[(3,4-dichloro-N-propan-2-ylanilino)methyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141317255
5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline
CID 59540456
N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]aniline
CID 11555275
2-[5-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
CID 122670182
2-[N-[(4-chlorophenyl)methyl]-4-methoxyanilino]ethanol
CID 138519660
4-N-[(4-chlorophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123911
N-(azetidin-3-ylmethyl)-N-[(4-chlorophenyl)methyl]-2,4-dimethylaniline
CID 142725332
3-[N-[(4-chlorophenyl)methyl]-4-methoxyanilino]propanamide
CID 24561175
4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 63234119
N-[(4-bromophenyl)methyl]-4-fluoro-3-methoxy-N-methylbenzamide
CID 80960501

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The IUPAC name of (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine (CID 141317252) is (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine.
What is the SMILES notation for (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The canonical SMILES for (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine is COc1cc(N(Cc2ccc(Cl)cc2)C[C@H]2C=C(N)NC2)ccc1F.
What is the InChIKey of (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine?
The InChIKey is SOXBMHIFRQGQFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21ClFN3O/c1-25-18-9-16(6-7-17(18)21)24(12-14-8-19(22)23-10-14)11-13-2-4-15(20)5-3-13/h2-9,14,23H,10-12,22H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine?
(3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine has a molecular weight of 361.85 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[N-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxyanilino]methyl]-2,3-dihydro-1H-pyrrol-5-amine is sourced from PubChem (CID 141317252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).