trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide

C19H27ClFN3O2 — CID 125119917

IUPACtrans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide
SMILESC[C@@H]1CN([C@H](CNC(=O)[C@H]2CC[C@H](N)C2)c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C19H27ClFN3O2/c1-12-11-24(7-8-26-12)17(18-15(20)3-2-4-16(18)21)10-23-19(25)13-5-6-14(22)9-13/h2-4,12-14,17H,5-11,22H2,1H3,(H,23,25)/t12-,13+,14+,17-/m1/s1
InChIKeyKBEFFXQPFQRMFL-XJIUQZFPSA-N
MW383.90 g/mol
LogP2.48
Rot. Bonds5

About trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide

trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide (PubChem CID 125119917) has the molecular formula C19H27ClFN3O2 and a molecular weight of 383.90 g/mol. Its IUPAC name is trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide
PubChem CID125119917
Molecular FormulaC19H27ClFN3O2
Molecular Weight383.90 g/mol
Exact Mass383.18
IUPAC Nametrans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide
SMILESC[C@@H]1CN([C@H](CNC(=O)[C@H]2CC[C@H](N)C2)c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C19H27ClFN3O2/c1-12-11-24(7-8-26-12)17(18-15(20)3-2-4-16(18)21)10-23-19(25)13-5-6-14(22)9-13/h2-4,12-14,17H,5-11,22H2,1H3,(H,23,25)/t12-,13+,14+,17-/m1/s1
InChIKeyKBEFFXQPFQRMFL-XJIUQZFPSA-N
XLogP2.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
(3S)-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 98760613
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-(methylamino)butanamide
CID 119849366
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513372
4-chloro-N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-methylpyrrole-2-carboxamide
CID 52501681
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86990626
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 154750278

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide (CID 125119917) is trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide is C[C@@H]1CN([C@H](CNC(=O)[C@H]2CC[C@H](N)C2)c2c(F)cccc2Cl)CCO1.
What is the InChIKey of trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide?
The InChIKey is KBEFFXQPFQRMFL-XJIUQZFPSA-N. The full InChI is InChI=1S/C19H27ClFN3O2/c1-12-11-24(7-8-26-12)17(18-15(20)3-2-4-16(18)21)10-23-19(25)13-5-6-14(22)9-13/h2-4,12-14,17H,5-11,22H2,1H3,(H,23,25)/t12-,13+,14+,17-/m1/s1.
What are the key properties of trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide?
trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide has a molecular weight of 383.90 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 125119917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).