tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

C23H36F3N5O3 — CID 177307222

IUPACtert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCC1CCC(C(NC(=O)OC(C)(C)C)C(=O)Nc2cc(CNC[C@H](N)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C23H36F3N5O3/c1-14-5-7-16(8-6-14)19(31-21(33)34-22(2,3)4)20(32)30-18-11-15(9-10-29-18)12-28-13-17(27)23(24,25)26/h9-11,14,16-17,19,28H,5-8,12-13,27H2,1-4H3,(H,31,33)(H,29,30,32)/t14?,16?,17-,19?/m0/s1
InChIKeySLJFBVYOJQEKIP-KBILYXEQSA-N
MW487.57 g/mol
LogP3.72
Rot. Bonds8

About tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 177307222) has the molecular formula C23H36F3N5O3 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
PubChem CID177307222
Molecular FormulaC23H36F3N5O3
Molecular Weight487.57 g/mol
Exact Mass487.28
IUPAC Nametert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCC1CCC(C(NC(=O)OC(C)(C)C)C(=O)Nc2cc(CNC[C@H](N)C(F)(F)F)ccn2)CC1
InChIInChI=1S/C23H36F3N5O3/c1-14-5-7-16(8-6-14)19(31-21(33)34-22(2,3)4)20(32)30-18-11-15(9-10-29-18)12-28-13-17(27)23(24,25)26/h9-11,14,16-17,19,28H,5-8,12-13,27H2,1-4H3,(H,31,33)(H,29,30,32)/t14?,16?,17-,19?/m0/s1
InChIKeySLJFBVYOJQEKIP-KBILYXEQSA-N
XLogP3.72
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (CID 177307222) is tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is CC1CCC(C(NC(=O)OC(C)(C)C)C(=O)Nc2cc(CNC[C@H](N)C(F)(F)F)ccn2)CC1.
What is the InChIKey of tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is SLJFBVYOJQEKIP-KBILYXEQSA-N. The full InChI is InChI=1S/C23H36F3N5O3/c1-14-5-7-16(8-6-14)19(31-21(33)34-22(2,3)4)20(32)30-18-11-15(9-10-29-18)12-28-13-17(27)23(24,25)26/h9-11,14,16-17,19,28H,5-8,12-13,27H2,1-4H3,(H,31,33)(H,29,30,32)/t14?,16?,17-,19?/m0/s1.
What are the key properties of tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 487.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 177307222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).