N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide

C19H26ClF2N3O2 — CID 170579094

IUPACN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide
SMILESCCNC(=O)NCC(C)C(=O)NC(c1c(F)ccc(Cl)c1F)C1CCCC1
InChIInChI=1S/C19H26ClF2N3O2/c1-3-23-19(27)24-10-11(2)18(26)25-17(12-6-4-5-7-12)15-14(21)9-8-13(20)16(15)22/h8-9,11-12,17H,3-7,10H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyIGROSKZXMRMPEM-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.92
Rot. Bonds7

About N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide

N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide (PubChem CID 170579094) has the molecular formula C19H26ClF2N3O2 and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide
PubChem CID170579094
Molecular FormulaC19H26ClF2N3O2
Molecular Weight401.89 g/mol
Exact Mass401.17
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide
SMILESCCNC(=O)NCC(C)C(=O)NC(c1c(F)ccc(Cl)c1F)C1CCCC1
InChIInChI=1S/C19H26ClF2N3O2/c1-3-23-19(27)24-10-11(2)18(26)25-17(12-6-4-5-7-12)15-14(21)9-8-13(20)16(15)22/h8-9,11-12,17H,3-7,10H2,1-2H3,(H,25,26)(H2,23,24,27)
InChIKeyIGROSKZXMRMPEM-UHFFFAOYSA-N
XLogP3.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide
CID 170578853
acetamide;N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide
CID 170580687
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]cyclopentanecarboxamide;formonitrile
CID 170580331
tert-butyl N-[(2S,3S)-1-[[(S)-(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 170579961
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide
CID 170579084
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-2-oxo-1-azaspiro[3.3]heptane-6-carboxamide
CID 170578816
N-[(4-chlorophenyl)-cyclobutylmethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119775158
N-[(3-chloro-2,6-difluorophenyl)-(3-methyl-3-bicyclo[3.1.0]hexanyl)methyl]-2-methylbutanamide
CID 170581177
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]formamide;1-hexyl-1,3-dimethylurea
CID 170580930
(2S)-2-amino-N-[(4-chlorophenyl)-cyclopentylmethyl]propanamide;hydrochloride
CID 119318563
(2S)-2-amino-N-[(4-chlorophenyl)-cyclobutylmethyl]propanamide
CID 119318612
3-(3-chloro-2,6-difluorophenyl)butanoic acid
CID 84698122

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide (CID 170579094) is N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide is CCNC(=O)NCC(C)C(=O)NC(c1c(F)ccc(Cl)c1F)C1CCCC1.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide?
The InChIKey is IGROSKZXMRMPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF2N3O2/c1-3-23-19(27)24-10-11(2)18(26)25-17(12-6-4-5-7-12)15-14(21)9-8-13(20)16(15)22/h8-9,11-12,17H,3-7,10H2,1-2H3,(H,25,26)(H2,23,24,27).
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide?
N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide has a molecular weight of 401.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)-cyclopentylmethyl]-3-(ethylcarbamoylamino)-2-methylpropanamide is sourced from PubChem (CID 170579094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).