N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide

C23H29Cl2FN2O3 — CID 170580644

IUPACN-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide
SMILESCC1([C@H](NC(=O)[C@@H]2CC[C@@H](NC(=O)C3COC3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C23H29Cl2FN2O3/c1-23(8-2-3-9-23)20(18-17(26)7-6-16(24)19(18)25)28-21(29)13-4-5-15(10-13)27-22(30)14-11-31-12-14/h6-7,13-15,20H,2-5,8-12H2,1H3,(H,27,30)(H,28,29)/t13-,15-,20-/m1/s1
InChIKeyNTJQUFKHXPTINM-WAWZGNHOSA-N
MW471.40 g/mol
LogP4.80
Rot. Bonds6

About N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide

N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide (PubChem CID 170580644) has the molecular formula C23H29Cl2FN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide
PubChem CID170580644
Molecular FormulaC23H29Cl2FN2O3
Molecular Weight471.40 g/mol
Exact Mass470.15
IUPAC NameN-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide
SMILESCC1([C@H](NC(=O)[C@@H]2CC[C@@H](NC(=O)C3COC3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1
InChIInChI=1S/C23H29Cl2FN2O3/c1-23(8-2-3-9-23)20(18-17(26)7-6-16(24)19(18)25)28-21(29)13-4-5-15(10-13)27-22(30)14-11-31-12-14/h6-7,13-15,20H,2-5,8-12H2,1H3,(H,27,30)(H,28,29)/t13-,15-,20-/m1/s1
InChIKeyNTJQUFKHXPTINM-WAWZGNHOSA-N
XLogP4.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[(2-methoxyacetyl)amino]cyclopentane-1-carboxamide
CID 170581014
cis-(1S,3R)-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-[[(2R)-2-phenylpropanoyl]amino]cyclopentane-1-carboxamide
CID 170579368
trans-(1R,3R)-3-amino-N-[(R)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330440
3-acetamido-4-amino-N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentane-1-carboxamide
CID 170330453
CID 170580865
CID 170580865
(1S,2R,4S)-4-acetamido-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-2-(hydroxymethyl)cyclopentane-1-carboxamide
CID 170330228
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 170579105
N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]cyclopentanecarboxamide;4-methylpentanamide
CID 170581301
N-[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]-3-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonane-8-carboxamide
CID 170330311
trans-(1R,3R)-3-acetamido-N-[(S)-(3-chloro-6-fluoro-2-methylphenyl)-[(1S,3S)-3-fluoro-1-methylcyclopentyl]methyl]cyclopentane-1-carboxamide
CID 170579418
[(1R,2R)-1-tert-butyl-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]-2-hydroxycyclopentyl] carbamate
CID 177248784
(3R)-1-buta-1,3-dien-2-ylsulfanyl-N-[(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 170580201

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide?
The IUPAC name of N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide (CID 170580644) is N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide is CC1([C@H](NC(=O)[C@@H]2CC[C@@H](NC(=O)C3COC3)C2)c2c(F)ccc(Cl)c2Cl)CCCC1.
What is the InChIKey of N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide?
The InChIKey is NTJQUFKHXPTINM-WAWZGNHOSA-N. The full InChI is InChI=1S/C23H29Cl2FN2O3/c1-23(8-2-3-9-23)20(18-17(26)7-6-16(24)19(18)25)28-21(29)13-4-5-15(10-13)27-22(30)14-11-31-12-14/h6-7,13-15,20H,2-5,8-12H2,1H3,(H,27,30)(H,28,29)/t13-,15-,20-/m1/s1.
What are the key properties of N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide?
N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide has a molecular weight of 471.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-[[(S)-(2,3-dichloro-6-fluorophenyl)-(1-methylcyclopentyl)methyl]carbamoyl]cyclopentyl]oxetane-3-carboxamide is sourced from PubChem (CID 170580644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).