5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide

C23H34Cl2FN5O3 — CID 153473183

IUPAC5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
SMILESC[C@@H](C1CCC(Cl)CC1)N1C(=O)CN(C2NCC(Cl)CC2F)C(=O)C12CN(C(=O)NC1CC1)C2
InChIInChI=1S/C23H34Cl2FN5O3/c1-13(14-2-4-15(24)5-3-14)31-19(32)10-30(20-18(26)8-16(25)9-27-20)21(33)23(31)11-29(12-23)22(34)28-17-6-7-17/h13-18,20,27H,2-12H2,1H3,(H,28,34)/t13-,14?,15?,16?,18?,20?/m0/s1
InChIKeyVKFBDINRFQWAQI-HXCANBNFSA-N
MW518.46 g/mol
LogP2.03
Rot. Bonds4

About 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide

5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (PubChem CID 153473183) has the molecular formula C23H34Cl2FN5O3 and a molecular weight of 518.46 g/mol. Its IUPAC name is 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
PubChem CID153473183
Molecular FormulaC23H34Cl2FN5O3
Molecular Weight518.46 g/mol
Exact Mass517.20
IUPAC Name5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
SMILESC[C@@H](C1CCC(Cl)CC1)N1C(=O)CN(C2NCC(Cl)CC2F)C(=O)C12CN(C(=O)NC1CC1)C2
InChIInChI=1S/C23H34Cl2FN5O3/c1-13(14-2-4-15(24)5-3-14)31-19(32)10-30(20-18(26)8-16(25)9-27-20)21(33)23(31)11-29(12-23)22(34)28-17-6-7-17/h13-18,20,27H,2-12H2,1H3,(H,28,34)/t13-,14?,15?,16?,18?,20?/m0/s1
InChIKeyVKFBDINRFQWAQI-HXCANBNFSA-N
XLogP2.03
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The IUPAC name of 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide (CID 153473183) is 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide.
What is the SMILES notation for 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The canonical SMILES for 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is C[C@@H](C1CCC(Cl)CC1)N1C(=O)CN(C2NCC(Cl)CC2F)C(=O)C12CN(C(=O)NC1CC1)C2.
What is the InChIKey of 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
The InChIKey is VKFBDINRFQWAQI-HXCANBNFSA-N. The full InChI is InChI=1S/C23H34Cl2FN5O3/c1-13(14-2-4-15(24)5-3-14)31-19(32)10-30(20-18(26)8-16(25)9-27-20)21(33)23(31)11-29(12-23)22(34)28-17-6-7-17/h13-18,20,27H,2-12H2,1H3,(H,28,34)/t13-,14?,15?,16?,18?,20?/m0/s1.
What are the key properties of 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide?
5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(4-chlorocyclohexyl)ethyl]-8-(5-chloro-3-fluoropiperidin-2-yl)-N-cyclopropyl-6,9-dioxo-2,5,8-triazaspiro[3.5]nonane-2-carboxamide is sourced from PubChem (CID 153473183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).