[2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid

C29H45F3NO7P — CID 67407747

IUPAC[2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3c(c2C(F)(F)F)CC[C@H](C(C)(NC(=O)O)C(OP(=O)(O)O)C(C)(C)C)C3)CC1
InChIInChI=1S/C29H45F3NO7P/c1-26(2,3)18-9-12-20(13-10-18)39-22-15-8-17-16-19(11-14-21(17)23(22)29(30,31)32)28(7,33-25(34)35)24(27(4,5)6)40-41(36,37)38/h8,15,18-20,24,33H,9-14,16H2,1-7H3,(H,34,35)(H2,36,37,38)/t18?,19-,20?,24?,28?/m0/s1
InChIKeyGXAASFMPVXEBTQ-JSCHJYQLSA-N
MW607.65 g/mol
LogP7.34
Rot. Bonds7

About [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid

[2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid (PubChem CID 67407747) has the molecular formula C29H45F3NO7P and a molecular weight of 607.65 g/mol. Its IUPAC name is [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid
PubChem CID67407747
Molecular FormulaC29H45F3NO7P
Molecular Weight607.65 g/mol
Exact Mass607.29
IUPAC Name[2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3c(c2C(F)(F)F)CC[C@H](C(C)(NC(=O)O)C(OP(=O)(O)O)C(C)(C)C)C3)CC1
InChIInChI=1S/C29H45F3NO7P/c1-26(2,3)18-9-12-20(13-10-18)39-22-15-8-17-16-19(11-14-21(17)23(22)29(30,31)32)28(7,33-25(34)35)24(27(4,5)6)40-41(36,37)38/h8,15,18-20,24,33H,9-14,16H2,1-7H3,(H,34,35)(H2,36,37,38)/t18?,19-,20?,24?,28?/m0/s1
InChIKeyGXAASFMPVXEBTQ-JSCHJYQLSA-N
XLogP7.34
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid?
The IUPAC name of [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid (CID 67407747) is [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid.
What is the SMILES notation for [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid?
The canonical SMILES for [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid is CC(C)(C)C1CCC(Oc2ccc3c(c2C(F)(F)F)CC[C@H](C(C)(NC(=O)O)C(OP(=O)(O)O)C(C)(C)C)C3)CC1.
What is the InChIKey of [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid?
The InChIKey is GXAASFMPVXEBTQ-JSCHJYQLSA-N. The full InChI is InChI=1S/C29H45F3NO7P/c1-26(2,3)18-9-12-20(13-10-18)39-22-15-8-17-16-19(11-14-21(17)23(22)29(30,31)32)28(7,33-25(34)35)24(27(4,5)6)40-41(36,37)38/h8,15,18-20,24,33H,9-14,16H2,1-7H3,(H,34,35)(H2,36,37,38)/t18?,19-,20?,24?,28?/m0/s1.
What are the key properties of [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid?
[2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid has a molecular weight of 607.65 g/mol, XLogP of 7.34, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4,4-dimethyl-3-phosphonooxypentan-2-yl]carbamic acid is sourced from PubChem (CID 67407747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).